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

C14H13ClN4OS — CID 135462230

IUPAC2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(CCSc3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H13ClN4OS/c15-8-1-3-10(4-2-8)21-6-5-9-7-11-12(17-9)18-14(16)19-13(11)20/h1-4,7H,5-6H2,(H4,16,17,18,19,20)
InChIKeySKKYQHWMUGSUBJ-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.82
Rot. Bonds4

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

2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135462230) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135462230
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(CCSc3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H13ClN4OS/c15-8-1-3-10(4-2-8)21-6-5-9-7-11-12(17-9)18-14(16)19-13(11)20/h1-4,7H,5-6H2,(H4,16,17,18,19,20)
InChIKeySKKYQHWMUGSUBJ-UHFFFAOYSA-N
XLogP2.82
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475906
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-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135491882
2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461759
2-Amino-5-(4-chloro-3-nitro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964378
2-Amino-5-(3-chloro-4-fluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964411
2-Amino-5-(3,4-difluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964413
2-amino-5-[(4-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135508247
2-Amino-5-(4-fluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135516724
2-Amino-5-(3-fluoro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964387

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135462230) is 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]c(CCSc3ccc(Cl)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SKKYQHWMUGSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c15-8-1-3-10(4-2-8)21-6-5-9-7-11-12(17-9)18-14(16)19-13(11)20/h1-4,7H,5-6H2,(H4,16,17,18,19,20).
What are the key properties of 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 320.81 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-chlorophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135462230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).