6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H19F3N4O3 — CID 135862686

IUPAC6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1oc2ccccc2c(=O)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)14-7-5-13(6-8-14)22-29-18-9-10-31(11-16(18)23(33)30-22)12-17-20(32)15-3-1-2-4-19(15)34-21(17)28/h1-8H,9-12,28H2,(H,29,30,33)
InChIKeyBODSURILKCUXSM-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.70
Rot. Bonds3

About 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862686) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862686
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1oc2ccccc2c(=O)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)14-7-5-13(6-8-14)22-29-18-9-10-31(11-16(18)23(33)30-22)12-17-20(32)15-3-1-2-4-19(15)34-21(17)28/h1-8H,9-12,28H2,(H,29,30,33)
InChIKeyBODSURILKCUXSM-UHFFFAOYSA-N
XLogP3.70
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-methyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 666795
3-benzyl-2-ethyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 666407
3-(2-methoxyethyl)-2-phenyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
CID 666115
3-benzyl-2-(2-methylphenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
CID 1860405
3-benzyl-2-phenyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1868953
2-(2-fluorophenyl)-3-phenethyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1956061
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
2-(4-Methoxyphenyl)-7-[2-(trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339001
3-benzyl-2-(2-fluorophenyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1847713
2-(2-fluorophenyl)-3-(3-methoxypropyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1860515
2-(2-fluorophenyl)-3-(4-methoxyphenethyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1862158
2-(2-fluorophenyl)-3-(4-methoxybenzyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 2034468

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862686) is 6-[(2-amino-4-oxochromen-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-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1oc2ccccc2c(=O)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BODSURILKCUXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)14-7-5-13(6-8-14)22-29-18-9-10-31(11-16(18)23(33)30-22)12-17-20(32)15-3-1-2-4-19(15)34-21(17)28/h1-8H,9-12,28H2,(H,29,30,33).
What are the key properties of 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 468.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).