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

C17H15ClF3N3OS — CID 162246502

IUPAC4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C17H15ClF3N3OS/c1-2-7-26-16-22-14(18)12-8-13(25)24(15(12)23-16)9-10-3-5-11(6-4-10)17(19,20)21/h3-6H,2,7-9H2,1H3
InChIKeyZXKDHEPTAGJKMD-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.74
Rot. Bonds5

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

4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162246502) has the molecular formula C17H15ClF3N3OS and a molecular weight of 401.84 g/mol. Its IUPAC name is 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162246502
Molecular FormulaC17H15ClF3N3OS
Molecular Weight401.84 g/mol
Exact Mass401.06
IUPAC Name4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCSc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C17H15ClF3N3OS/c1-2-7-26-16-22-14(18)12-8-13(25)24(15(12)23-16)9-10-3-5-11(6-4-10)17(19,20)21/h3-6H,2,7-9H2,1H3
InChIKeyZXKDHEPTAGJKMD-UHFFFAOYSA-N
XLogP4.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162246502) is 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCSc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZXKDHEPTAGJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3OS/c1-2-7-26-16-22-14(18)12-8-13(25)24(15(12)23-16)9-10-3-5-11(6-4-10)17(19,20)21/h3-6H,2,7-9H2,1H3.
What are the key properties of 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 401.84 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162246502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).