4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C16H14Cl3N3OS — CID 159835349

IUPAC4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
InChIInChI=1S/C16H14Cl3N3OS/c1-2-5-24-16-20-14(19)10-7-13(23)22(15(10)21-16)8-9-3-4-11(17)12(18)6-9/h3-4,6H,2,5,7-8H2,1H3
InChIKeyNNZQNRJAZKKAIZ-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.03
Rot. Bonds5

About 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159835349) has the molecular formula C16H14Cl3N3OS and a molecular weight of 402.73 g/mol. Its IUPAC name is 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159835349
Molecular FormulaC16H14Cl3N3OS
Molecular Weight402.73 g/mol
Exact Mass400.99
IUPAC Name4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
InChIInChI=1S/C16H14Cl3N3OS/c1-2-5-24-16-20-14(19)10-7-13(23)22(15(10)21-16)8-9-3-4-11(17)12(18)6-9/h3-4,6H,2,5,7-8H2,1H3
InChIKeyNNZQNRJAZKKAIZ-UHFFFAOYSA-N
XLogP5.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159835349) is 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCSc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2.
What is the InChIKey of 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NNZQNRJAZKKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3OS/c1-2-5-24-16-20-14(19)10-7-13(23)22(15(10)21-16)8-9-3-4-11(17)12(18)6-9/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 402.73 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159835349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).