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

C18H17ClN4O3 — CID 135944225

IUPAC2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(N)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C18H17ClN4O3/c1-9-2-3-14-10(6-9)15(19)12(17(25)26-14)8-23-5-4-13-11(7-23)16(24)22-18(20)21-13/h2-3,6H,4-5,7-8H2,1H3,(H3,20,21,22,24)
InChIKeyQOQNEPVHZQWUPI-UHFFFAOYSA-N
MW372.81 g/mol
LogP1.98
Rot. Bonds2

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

2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944225) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944225
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2oc(=O)c(CN3CCc4nc(N)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C18H17ClN4O3/c1-9-2-3-14-10(6-9)15(19)12(17(25)26-14)8-23-5-4-13-11(7-23)16(24)22-18(20)21-13/h2-3,6H,4-5,7-8H2,1H3,(H3,20,21,22,24)
InChIKeyQOQNEPVHZQWUPI-UHFFFAOYSA-N
XLogP1.98
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944225) is 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2oc(=O)c(CN3CCc4nc(N)[nH]c(=O)c4C3)c(Cl)c2c1.
What is the InChIKey of 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QOQNEPVHZQWUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-9-2-3-14-10(6-9)15(19)12(17(25)26-14)8-23-5-4-13-11(7-23)16(24)22-18(20)21-13/h2-3,6H,4-5,7-8H2,1H3,(H3,20,21,22,24).
What are the key properties of 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 372.81 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).