8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one

C11H12ClN3O — CID 139494905

IUPAC8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cnc(Cl)c2ncn(C(C)C)c(=O)c12
InChIInChI=1S/C11H12ClN3O/c1-6(2)15-5-14-9-8(11(15)16)7(3)4-13-10(9)12/h4-6H,1-3H3
InChIKeyPZMWVNZXRUZUEY-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.33
Rot. Bonds1

About 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one

8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 139494905) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one
PubChem CID139494905
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cnc(Cl)c2ncn(C(C)C)c(=O)c12
InChIInChI=1S/C11H12ClN3O/c1-6(2)15-5-14-9-8(11(15)16)7(3)4-13-10(9)12/h4-6H,1-3H3
InChIKeyPZMWVNZXRUZUEY-UHFFFAOYSA-N
XLogP2.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one (CID 139494905) is 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one is Cc1cnc(Cl)c2ncn(C(C)C)c(=O)c12.
What is the InChIKey of 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PZMWVNZXRUZUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-6(2)15-5-14-9-8(11(15)16)7(3)4-13-10(9)12/h4-6H,1-3H3.
What are the key properties of 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one?
8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 237.69 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-3-propan-2-ylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139494905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).