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

C14H10ClF3N4O — CID 162767101

IUPAC2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C14H10ClF3N4O/c15-11-9-5-10(23)22(12(9)21-13(19)20-11)6-7-1-3-8(4-2-7)14(16,17)18/h1-4H,5-6H2,(H2,19,20,21)
InChIKeyRFNSMFOUHVZBMK-UHFFFAOYSA-N
MW342.71 g/mol
LogP2.82
Rot. Bonds2

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

2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767101) has the molecular formula C14H10ClF3N4O and a molecular weight of 342.71 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767101
Molecular FormulaC14H10ClF3N4O
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC Name2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C14H10ClF3N4O/c15-11-9-5-10(23)22(12(9)21-13(19)20-11)6-7-1-3-8(4-2-7)14(16,17)18/h1-4H,5-6H2,(H2,19,20,21)
InChIKeyRFNSMFOUHVZBMK-UHFFFAOYSA-N
XLogP2.82
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767101) is 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(Cl)c2c(n1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RFNSMFOUHVZBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O/c15-11-9-5-10(23)22(12(9)21-13(19)20-11)6-7-1-3-8(4-2-7)14(16,17)18/h1-4H,5-6H2,(H2,19,20,21).
What are the key properties of 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 342.71 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).