2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C13H11ClN4OS — CID 135461759

IUPAC2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
InChIKeyKXJWEXFVYFDHEI-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.95
Rot. Bonds2

About 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135461759) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135461759
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
InChIKeyKXJWEXFVYFDHEI-UHFFFAOYSA-N
XLogP2.95
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(4-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427960
2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475906
2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135511915
2-amino-6-ethyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135530074
2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135543610
2-Amino-5-(4-bromo-3-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135502983
2-amino-6-ethyl-5-[(4-fluorophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135399661
2-amino-5-[(3-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427959
2-amino-5-[(3-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135491882
2-Amino-5-(4-chloro-3-nitro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964378
2-Amino-6-methyl-5-(4-trifluoromethyl-phenylsulfanyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964391
4-(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylsulfanyl)-benzonitrile
CID 135964392

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135461759) is 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is KXJWEXFVYFDHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19).
What are the key properties of 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 306.78 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135461759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).