[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C19H26N4O5S — CID 2650997

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O5S/c1-4-6-10-22(14(24)11-28-18(26)13-8-7-12(3)29-13)15-16(20)23(9-5-2)19(27)21-17(15)25/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,25,27)
InChIKeyYHMSWZCCGHAPAV-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.89
Rot. Bonds9

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2650997) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2650997
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O5S/c1-4-6-10-22(14(24)11-28-18(26)13-8-7-12(3)29-13)15-16(20)23(9-5-2)19(27)21-17(15)25/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,25,27)
InChIKeyYHMSWZCCGHAPAV-UHFFFAOYSA-N
XLogP1.89
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 29929657
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 24687643
[2-[[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxidanylidene-ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24979394
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 24979946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24980336
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2650994
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4853645
ethyl 4-methyl-6-[(5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17390754
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 24687736
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 24980196
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 24981864
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 24687362

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2650997) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is CCCCN(C(=O)COC(=O)c1ccc(C)s1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is YHMSWZCCGHAPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-4-6-10-22(14(24)11-28-18(26)13-8-7-12(3)29-13)15-16(20)23(9-5-2)19(27)21-17(15)25/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,25,27).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2650997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).