6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H18Cl2FN3O2 — CID 135861968

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C23H18Cl2FN3O2/c24-15-3-1-13(2-4-15)22-27-19-7-8-29(11-18(19)23(30)28-22)10-14-12-31-20-6-5-16(26)9-17(20)21(14)25/h1-6,9H,7-8,10-12H2,(H,27,28,30)
InChIKeyHZZIUUDTRYNLDJ-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.63
Rot. Bonds3

About 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861968) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861968
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C23H18Cl2FN3O2/c24-15-3-1-13(2-4-15)22-27-19-7-8-29(11-18(19)23(30)28-22)10-14-12-31-20-6-5-16(26)9-17(20)21(14)25/h1-6,9H,7-8,10-12H2,(H,27,28,30)
InChIKeyHZZIUUDTRYNLDJ-UHFFFAOYSA-N
XLogP4.63
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,6-dichloro-9H-xanthen-9-yl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
CID 155464887
2-(4-Chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912065
N-[[4-chloro-3-[4-(3-fluoro-4-pentoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 166797920
1-[[2-(3-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175057191
1-[[2-(4-Chlorophenoxy)phenyl]methyl]-2-hydroxy-6-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 175061126
2-[2-[(4-Chlorophenyl)methoxy]-6-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240080
6-[2-(4-Chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593515
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861951
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861952
2-tert-butyl-6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861953
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861954
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861955

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861968) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.
What is the InChIKey of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HZZIUUDTRYNLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c24-15-3-1-13(2-4-15)22-27-19-7-8-29(11-18(19)23(30)28-22)10-14-12-31-20-6-5-16(26)9-17(20)21(14)25/h1-6,9H,7-8,10-12H2,(H,27,28,30).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 458.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).