2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C7H6ClN3O — CID 138958438

IUPAC2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(Cl)nc2cc[nH]c2c1=O
InChIInChI=1S/C7H6ClN3O/c1-11-6(12)5-4(2-3-9-5)10-7(11)8/h2-3,9H,1H3
InChIKeyBDJOTARCONITMN-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.92
Rot. Bonds

About 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138958438) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138958438
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(Cl)nc2cc[nH]c2c1=O
InChIInChI=1S/C7H6ClN3O/c1-11-6(12)5-4(2-3-9-5)10-7(11)8/h2-3,9H,1H3
InChIKeyBDJOTARCONITMN-UHFFFAOYSA-N
XLogP0.92
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138958438) is 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1c(Cl)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BDJOTARCONITMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c1-11-6(12)5-4(2-3-9-5)10-7(11)8/h2-3,9H,1H3.
What are the key properties of 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 183.60 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138958438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).