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

C22H24ClN3O3 — CID 135944221

IUPAC2-tert-butyl-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(C(C)(C)C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C22H24ClN3O3/c1-12-5-6-17-13(9-12)18(23)15(20(28)29-17)11-26-8-7-16-14(10-26)19(27)25-21(24-16)22(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25,27)
InChIKeyAMWDJEXRWYRRQM-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.69
Rot. Bonds2

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

2-tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944221) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-tert-butyl-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-tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944221
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-tert-butyl-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(C(C)(C)C)[nH]c(=O)c4C3)c(Cl)c2c1
InChIInChI=1S/C22H24ClN3O3/c1-12-5-6-17-13(9-12)18(23)15(20(28)29-17)11-26-8-7-16-14(10-26)19(27)25-21(24-16)22(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25,27)
InChIKeyAMWDJEXRWYRRQM-UHFFFAOYSA-N
XLogP3.69
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.69
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 2-tert-butyl-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-tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944221) is 2-tert-butyl-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-tert-butyl-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-tert-butyl-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(C(C)(C)C)[nH]c(=O)c4C3)c(Cl)c2c1.
What is the InChIKey of 2-tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AMWDJEXRWYRRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-12-5-6-17-13(9-12)18(23)15(20(28)29-17)11-26-8-7-16-14(10-26)19(27)25-21(24-16)22(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25,27).
What are the key properties of 2-tert-butyl-6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-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 413.91 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-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 135944221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).