2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate

C54H56I2N12O19 — CID 158107943

IUPAC2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate
SMILESC=CCOC(=O)CNCCN.CC#Cc1cn(CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O.CC#Cc1cn(CC(=O)O)c(=O)[nH]c1=O.O=C(O)Cn1cc(I)c(=O)[nH]c1=O.O=c1[nH]cc(I)c(=O)[nH]1
InChIInChI=1S/C28H26N4O7.C9H8N2O4.C7H14N2O2.C6H5IN2O4.C4H3IN2O2/c1-2-7-18-14-32(27(37)30-26(18)36)15-24(33)31(16-25(34)35)13-12-29-28(38)39-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23;1-2-3-6-4-11(5-7(12)13)9(15)10-8(6)14;1-2-5-11-7(10)6-9-4-3-8;7-3-1-9(2-4(10)11)6(13)8-5(3)12;5-2-1-6-4(9)7-3(2)8/h3-6,8-11,14,23H,12-13,15-17H2,1H3,(H,29,38)(H,34,35)(H,30,36,37);4H,5H2,1H3,(H,12,13)(H,10,14,15);2,9H,1,3-6,8H2;1H,2H2,(H,10,11)(H,8,12,13);1H,(H2,6,7,8,9)
InChIKeyFQBKLAWOTOUUOJ-UHFFFAOYSA-N
MW1430.91 g/mol
LogP-1.49
Rot. Bonds19

About 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate

2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate (PubChem CID 158107943) has the molecular formula C54H56I2N12O19 and a molecular weight of 1430.91 g/mol. Its IUPAC name is 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate.

Molecular Properties

Compound Name2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate
PubChem CID158107943
Molecular FormulaC54H56I2N12O19
Molecular Weight1430.91 g/mol
Exact Mass1430.19
IUPAC Name2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate
SMILESC=CCOC(=O)CNCCN.CC#Cc1cn(CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O.CC#Cc1cn(CC(=O)O)c(=O)[nH]c1=O.O=C(O)Cn1cc(I)c(=O)[nH]c1=O.O=c1[nH]cc(I)c(=O)[nH]1
InChIInChI=1S/C28H26N4O7.C9H8N2O4.C7H14N2O2.C6H5IN2O4.C4H3IN2O2/c1-2-7-18-14-32(27(37)30-26(18)36)15-24(33)31(16-25(34)35)13-12-29-28(38)39-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23;1-2-3-6-4-11(5-7(12)13)9(15)10-8(6)14;1-2-5-11-7(10)6-9-4-3-8;7-3-1-9(2-4(10)11)6(13)8-5(3)12;5-2-1-6-4(9)7-3(2)8/h3-6,8-11,14,23H,12-13,15-17H2,1H3,(H,29,38)(H,34,35)(H,30,36,37);4H,5H2,1H3,(H,12,13)(H,10,14,15);2,9H,1,3-6,8H2;1H,2H2,(H,10,11)(H,8,12,13);1H,(H2,6,7,8,9)
InChIKeyFQBKLAWOTOUUOJ-UHFFFAOYSA-N
XLogP-1.49
TPSA465.19 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.91
LogP ≤ 5-1.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate with MolForge

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Related Compounds

2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 71722646
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid
CID 70214545
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 155982377
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
CID 118650117
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[2-[(4-hydroxyphenyl)methoxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 163851785
9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
CID 135207393
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
CID 58612576
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101177699

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate?
The IUPAC name of 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate (CID 158107943) is 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate.
What is the SMILES notation for 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate?
The canonical SMILES for 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate is C=CCOC(=O)CNCCN.CC#Cc1cn(CC(=O)N(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O.CC#Cc1cn(CC(=O)O)c(=O)[nH]c1=O.O=C(O)Cn1cc(I)c(=O)[nH]c1=O.O=c1[nH]cc(I)c(=O)[nH]1.
What is the InChIKey of 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate?
The InChIKey is FQBKLAWOTOUUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7.C9H8N2O4.C7H14N2O2.C6H5IN2O4.C4H3IN2O2/c1-2-7-18-14-32(27(37)30-26(18)36)15-24(33)31(16-25(34)35)13-12-29-28(38)39-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23;1-2-3-6-4-11(5-7(12)13)9(15)10-8(6)14;1-2-5-11-7(10)6-9-4-3-8;7-3-1-9(2-4(10)11)6(13)8-5(3)12;5-2-1-6-4(9)7-3(2)8/h3-6,8-11,14,23H,12-13,15-17H2,1H3,(H,29,38)(H,34,35)(H,30,36,37);4H,5H2,1H3,(H,12,13)(H,10,14,15);2,9H,1,3-6,8H2;1H,2H2,(H,10,11)(H,8,12,13);1H,(H2,6,7,8,9).
What are the key properties of 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate?
2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate has a molecular weight of 1430.91 g/mol, XLogP of -1.49, 19 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetic acid;2-[[2-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid;2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetic acid;5-iodo-1H-pyrimidine-2,4-dione;prop-2-enyl 2-(2-aminoethylamino)acetate is sourced from PubChem (CID 158107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).