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

C20H19BrClN3O3 — CID 135944240

IUPAC6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C20H19BrClN3O3/c1-10(2)18-23-15-5-6-25(8-13(15)19(26)24-18)9-14-17(22)12-7-11(21)3-4-16(12)28-20(14)27/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,23,24,26)
InChIKeyXVBDMZRCDZRPFZ-UHFFFAOYSA-N
MW464.75 g/mol
LogP3.97
Rot. Bonds3

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

6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944240) has the molecular formula C20H19BrClN3O3 and a molecular weight of 464.75 g/mol. Its IUPAC name is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944240
Molecular FormulaC20H19BrClN3O3
Molecular Weight464.75 g/mol
Exact Mass463.03
IUPAC Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C20H19BrClN3O3/c1-10(2)18-23-15-5-6-25(8-13(15)19(26)24-18)9-14-17(22)12-7-11(21)3-4-16(12)28-20(14)27/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,23,24,26)
InChIKeyXVBDMZRCDZRPFZ-UHFFFAOYSA-N
XLogP3.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 53.97
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-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944240) is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XVBDMZRCDZRPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O3/c1-10(2)18-23-15-5-6-25(8-13(15)19(26)24-18)9-14-17(22)12-7-11(21)3-4-16(12)28-20(14)27/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,23,24,26).
What are the key properties of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 464.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).