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

C14H12Cl2N4OS — CID 135475906

IUPAC2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4OS/c1-2-9-11(22-6-3-4-7(15)8(16)5-6)10-12(18-9)19-14(17)20-13(10)21/h3-5H,2H2,1H3,(H4,17,18,19,20,21)
InChIKeyNPTOGSAVHKNFQL-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.85
Rot. Bonds3

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

2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135475906) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135475906
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N4OS/c1-2-9-11(22-6-3-4-7(15)8(16)5-6)10-12(18-9)19-14(17)20-13(10)21/h3-5H,2H2,1H3,(H4,17,18,19,20,21)
InChIKeyNPTOGSAVHKNFQL-UHFFFAOYSA-N
XLogP3.85
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-6-methyl-5-(4-trifluoromethyl-phenylsulfanyl)-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135964391
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-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135475906) is 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is NPTOGSAVHKNFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-2-9-11(22-6-3-4-7(15)8(16)5-6)10-12(18-9)19-14(17)20-13(10)21/h3-5H,2H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 355.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135475906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).