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

C21H21BrClN3O3 — CID 135944241

IUPAC6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C21H21BrClN3O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)18(27)25-20)10-14-17(23)12-8-11(22)4-5-16(12)29-19(14)28/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27)
InChIKeyRZIVRIJGAANSRL-UHFFFAOYSA-N
MW478.77 g/mol
LogP4.15
Rot. Bonds2

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

6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944241) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-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-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944241
Molecular FormulaC21H21BrClN3O3
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C21H21BrClN3O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)18(27)25-20)10-14-17(23)12-8-11(22)4-5-16(12)29-19(14)28/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27)
InChIKeyRZIVRIJGAANSRL-UHFFFAOYSA-N
XLogP4.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 54.15
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-tert-butyl-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-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944241) is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-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-tert-butyl-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-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(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-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RZIVRIJGAANSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c1-21(2,3)20-24-15-6-7-26(9-13(15)18(27)25-20)10-14-17(23)12-8-11(22)4-5-16(12)29-19(14)28/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27).
What are the key properties of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 478.77 g/mol, XLogP of 4.15, 2 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-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).