6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H18ClN3O3 — CID 135944219

IUPAC6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C19H18ClN3O3/c1-10-3-4-16-12(7-10)17(20)14(19(25)26-16)9-23-6-5-15-13(8-23)18(24)22-11(2)21-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyQZETWQUDXLBKKK-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.70
Rot. Bonds2

About 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944219) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944219
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C19H18ClN3O3/c1-10-3-4-16-12(7-10)17(20)14(19(25)26-16)9-23-6-5-15-13(8-23)18(24)22-11(2)21-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyQZETWQUDXLBKKK-UHFFFAOYSA-N
XLogP2.70
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944219) is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2oc(=O)c(CN3CCc4nc(C)[nH]c(=O)c4C3)c(Cl)c2c1.
What is the InChIKey of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QZETWQUDXLBKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-10-3-4-16-12(7-10)17(20)14(19(25)26-16)9-23-6-5-15-13(8-23)18(24)22-11(2)21-15/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.82 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).