2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid

C16H18N4O5S — CID 135541131

IUPAC2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H18N4O5S/c1-3-10(15(23)24)26-16-19-12(17)11(14(22)20-16)18-13(21)8-4-6-9(25-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,18,21)(H,23,24)(H3,17,19,20,22)
InChIKeyKTVVGPYCNXTUSR-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.57
Rot. Bonds7

About 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid

2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid (PubChem CID 135541131) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
PubChem CID135541131
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H18N4O5S/c1-3-10(15(23)24)26-16-19-12(17)11(14(22)20-16)18-13(21)8-4-6-9(25-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,18,21)(H,23,24)(H3,17,19,20,22)
InChIKeyKTVVGPYCNXTUSR-UHFFFAOYSA-N
XLogP1.57
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid (CID 135541131) is 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid is CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
The InChIKey is KTVVGPYCNXTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-10(15(23)24)26-16-19-12(17)11(14(22)20-16)18-13(21)8-4-6-9(25-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,18,21)(H,23,24)(H3,17,19,20,22).
What are the key properties of 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid?
2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid has a molecular weight of 378.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 135541131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).