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

C17H14BrClN4O3 — CID 135944245

IUPAC2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C17H14BrClN4O3/c18-8-1-2-13-9(5-8)14(19)11(16(25)26-13)7-23-4-3-12-10(6-23)15(24)22-17(20)21-12/h1-2,5H,3-4,6-7H2,(H3,20,21,22,24)
InChIKeyJFEIBVXSPYSCAR-UHFFFAOYSA-N
MW437.68 g/mol
LogP2.43
Rot. Bonds2

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

2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944245) has the molecular formula C17H14BrClN4O3 and a molecular weight of 437.68 g/mol. Its IUPAC name is 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944245
Molecular FormulaC17H14BrClN4O3
Molecular Weight437.68 g/mol
Exact Mass435.99
IUPAC Name2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C17H14BrClN4O3/c18-8-1-2-13-9(5-8)14(19)11(16(25)26-13)7-23-4-3-12-10(6-23)15(24)22-17(20)21-12/h1-2,5H,3-4,6-7H2,(H3,20,21,22,24)
InChIKeyJFEIBVXSPYSCAR-UHFFFAOYSA-N
XLogP2.43
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 52.43
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-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944245) is 2-amino-6-[(6-bromo-4-chloro-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-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2.
What is the InChIKey of 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JFEIBVXSPYSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O3/c18-8-1-2-13-9(5-8)14(19)11(16(25)26-13)7-23-4-3-12-10(6-23)15(24)22-17(20)21-12/h1-2,5H,3-4,6-7H2,(H3,20,21,22,24).
What are the key properties of 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 437.68 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).