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

C14H9Cl2F3N4O — CID 162767113

IUPAC2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIInChI=1S/C14H9Cl2F3N4O/c15-9-2-1-7(14(17,18)19)3-6(9)5-23-10(24)4-8-11(16)21-13(20)22-12(8)23/h1-3H,4-5H2,(H2,20,21,22)
InChIKeySHDZNBAQAWUOQS-UHFFFAOYSA-N
MW377.15 g/mol
LogP3.47
Rot. Bonds2

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

2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767113) has the molecular formula C14H9Cl2F3N4O and a molecular weight of 377.15 g/mol. Its IUPAC name is 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767113
Molecular FormulaC14H9Cl2F3N4O
Molecular Weight377.15 g/mol
Exact Mass376.01
IUPAC Name2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)C2
InChIInChI=1S/C14H9Cl2F3N4O/c15-9-2-1-7(14(17,18)19)3-6(9)5-23-10(24)4-8-11(16)21-13(20)22-12(8)23/h1-3H,4-5H2,(H2,20,21,22)
InChIKeySHDZNBAQAWUOQS-UHFFFAOYSA-N
XLogP3.47
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 53.47
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-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767113) is 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(Cl)c2c(n1)N(Cc1cc(C(F)(F)F)ccc1Cl)C(=O)C2.
What is the InChIKey of 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SHDZNBAQAWUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4O/c15-9-2-1-7(14(17,18)19)3-6(9)5-23-10(24)4-8-11(16)21-13(20)22-12(8)23/h1-3H,4-5H2,(H2,20,21,22).
What are the key properties of 2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 377.15 g/mol, XLogP of 3.47, 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-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).