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

C19H24N4O5S — CID 135541129

IUPAC2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCCCCC(Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C19H24N4O5S/c1-3-5-6-13(18(26)27)29-19-22-15(20)14(17(25)23-19)21-16(24)11-7-9-12(10-8-11)28-4-2/h7-10,13H,3-6H2,1-2H3,(H,21,24)(H,26,27)(H3,20,22,23,25)
InChIKeyYRJTYCMRGVUIKP-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.74
Rot. Bonds10

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

2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (PubChem CID 135541129) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
PubChem CID135541129
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
SMILESCCCCC(Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C19H24N4O5S/c1-3-5-6-13(18(26)27)29-19-22-15(20)14(17(25)23-19)21-16(24)11-7-9-12(10-8-11)28-4-2/h7-10,13H,3-6H2,1-2H3,(H,21,24)(H,26,27)(H3,20,22,23,25)
InChIKeyYRJTYCMRGVUIKP-UHFFFAOYSA-N
XLogP2.74
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid with MolForge

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Related Compounds

Ethyl 3,4-dimethyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3341993
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135541131
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)butanoate
CID 135432661
Methyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)butanoate
CID 135440929
Methyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135443825
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135492667
N-(4-amino-6-oxo-2-((2-oxo-2-phenylethyl)thio)-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135700807
N-(4-amino-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135900542
DL-Methionine, N-(N-(4-butoxybenzoyl)-DL-phenylalanyl)-
CID 3075206
4-methoxy-N-(7-oxa-3-thia-1-azaspiro[5.5]undec-1-en-2-yl)benzamide
CID 12440407
N-(3,7-dimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)-4-ethoxybenzamide
CID 16933560

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The IUPAC name of 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid (CID 135541129) is 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The canonical SMILES for 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is CCCCC(Sc1nc(N)c(NC(=O)c2ccc(OCC)cc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
The InChIKey is YRJTYCMRGVUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-3-5-6-13(18(26)27)29-19-22-15(20)14(17(25)23-19)21-16(24)11-7-9-12(10-8-11)28-4-2/h7-10,13H,3-6H2,1-2H3,(H,21,24)(H,26,27)(H3,20,22,23,25).
What are the key properties of 2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid?
2-[[4-amino-5-[(4-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.74, 10 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-ethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 135541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).