4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

C20H17Cl2N3O2 — CID 24912722

IUPAC4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(Cl)c1CN1CCc2nc(C3CC3)ncc2C1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-3-4-17-14(7-13)18(22)15(20(26)27-17)10-25-6-5-16-12(9-25)8-23-19(24-16)11-1-2-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyCXEGMJXNWWXNHD-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.33
Rot. Bonds3

About 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one

4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (PubChem CID 24912722) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
PubChem CID24912722
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(Cl)c1CN1CCc2nc(C3CC3)ncc2C1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-3-4-17-14(7-13)18(22)15(20(26)27-17)10-25-6-5-16-12(9-25)8-23-19(24-16)11-1-2-11/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyCXEGMJXNWWXNHD-UHFFFAOYSA-N
XLogP4.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-methylchromen-2-one
CID 24912743
4-chloro-6-methyl-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912728
4-chloro-3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
CID 24910359
2-cyclopropyl-6-[(2,6-difluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928937
4-chloro-6-methyl-3-[(2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one
CID 24912748
2-amino-6-chloro-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909956
6-[(2-chloro-6-methylphenyl)methyl]-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929273
2-chloro-5-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,3-thiazole
CID 24911483
6,8-dichloro-3-[(2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909470
6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944208
4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
CID 24910372
6-[(4,6-dichloro-2-oxochromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944204

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The IUPAC name of 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one (CID 24912722) is 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one.
What is the SMILES notation for 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The canonical SMILES for 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is O=c1oc2ccc(Cl)cc2c(Cl)c1CN1CCc2nc(C3CC3)ncc2C1.
What is the InChIKey of 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
The InChIKey is CXEGMJXNWWXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-13-3-4-17-14(7-13)18(22)15(20(26)27-17)10-25-6-5-16-12(9-25)8-23-19(24-16)11-1-2-11/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one?
4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one has a molecular weight of 402.28 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-2-one is sourced from PubChem (CID 24912722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).