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

C24H18ClF4N3O2 — CID 135861966

IUPAC6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C24H18ClF4N3O2/c25-21-14(12-34-20-6-5-16(26)9-17(20)21)10-32-8-7-19-18(11-32)23(33)31-22(30-19)13-1-3-15(4-2-13)24(27,28)29/h1-6,9H,7-8,10-12H2,(H,30,31,33)
InChIKeyNRYLDZJEEXANCH-UHFFFAOYSA-N
MW491.87 g/mol
LogP5.00
Rot. Bonds3

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861966) has the molecular formula C24H18ClF4N3O2 and a molecular weight of 491.87 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861966
Molecular FormulaC24H18ClF4N3O2
Molecular Weight491.87 g/mol
Exact Mass491.10
IUPAC Name6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
InChIInChI=1S/C24H18ClF4N3O2/c25-21-14(12-34-20-6-5-16(26)9-17(20)21)10-32-8-7-19-18(11-32)23(33)31-22(30-19)13-1-3-15(4-2-13)24(27,28)29/h1-6,9H,7-8,10-12H2,(H,30,31,33)
InChIKeyNRYLDZJEEXANCH-UHFFFAOYSA-N
XLogP5.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-Fluorophenyl)ethyl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methylpyrimidin-4-one
CID 57705138
5-Ethenyl-2-{3-fluoro-2-[(phenylmethyl)oxy]phenyl}-6-methyl-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 57705221
5-Amino-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 68928020
2-{3-Fluoro-2-[(phenylmethyl)oxy]phenyl}-6-methyl-5-(2-methylpropyl)-4(1H)-pyrimidinone
CID 136363924
6-[2-(4-Chlorophenoxy)acetyl]-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593515
6-[(4-Oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861409
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
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861956

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861966) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NRYLDZJEEXANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O2/c25-21-14(12-34-20-6-5-16(26)9-17(20)21)10-32-8-7-19-18(11-32)23(33)31-22(30-19)13-1-3-15(4-2-13)24(27,28)29/h1-6,9H,7-8,10-12H2,(H,30,31,33).
What are the key properties of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 491.87 g/mol, XLogP of 5.00, 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-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).