4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate

C19H22N4O7 — CID 122463757

IUPAC4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
SMILESC=C1NC=C(CCCOC(=O)/C=C/C(=O)OCCCc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C19H22N4O7/c1-12-20-10-13(17(26)22-12)4-2-8-29-15(24)6-7-16(25)30-9-3-5-14-11-21-19(28)23-18(14)27/h6-7,10-11,20H,1-5,8-9H2,(H,22,26)(H2,21,23,27,28)/b7-6+
InChIKeyPNBRWTMLUUFPFW-VOTSOKGWSA-N
MW418.41 g/mol
LogP-0.51
Rot. Bonds10

About 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate

4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate (PubChem CID 122463757) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
PubChem CID122463757
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
SMILESC=C1NC=C(CCCOC(=O)/C=C/C(=O)OCCCc2c[nH]c(=O)[nH]c2=O)C(=O)N1
InChIInChI=1S/C19H22N4O7/c1-12-20-10-13(17(26)22-12)4-2-8-29-15(24)6-7-16(25)30-9-3-5-14-11-21-19(28)23-18(14)27/h6-7,10-11,20H,1-5,8-9H2,(H,22,26)(H2,21,23,27,28)/b7-6+
InChIKeyPNBRWTMLUUFPFW-VOTSOKGWSA-N
XLogP-0.51
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
CID 122463751
(E)-4-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-4-oxobut-2-enoic acid
CID 122443719
1-O-[2-(1-acetyl-3-oxopiperazin-2-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;4-O-[2-(6-amino-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoethyl] 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;1-O-[[(2S)-3,6-dioxopiperazin-2-yl]methyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;1-O-[2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl] 4-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate;bis(4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] (E)-but-2-enedioate);methane
CID 159055568
5-but-3-enyl-1H-pyrimidine-2,4-dione
CID 175908088
4-O-[3-[(2,4-dioxo-1H-pyrimidin-5-yl)methoxy]-2-hydroxy-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667402
(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
CID 159804375
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
4-O-(2,4-dioxo-1H-pyrimidin-5-yl) 1-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
CID 158384411
heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate
CID 23629679
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate (CID 122463757) is 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate is C=C1NC=C(CCCOC(=O)/C=C/C(=O)OCCCc2c[nH]c(=O)[nH]c2=O)C(=O)N1.
What is the InChIKey of 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate?
The InChIKey is PNBRWTMLUUFPFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22N4O7/c1-12-20-10-13(17(26)22-12)4-2-8-29-15(24)6-7-16(25)30-9-3-5-14-11-21-19(28)23-18(14)27/h6-7,10-11,20H,1-5,8-9H2,(H,22,26)(H2,21,23,27,28)/b7-6+.
What are the key properties of 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate?
4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate has a molecular weight of 418.41 g/mol, XLogP of -0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 122463757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).