6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H18F3N3O2 — CID 135918867

IUPAC6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-14-13(10-23)15(24)22-16(21-14)17(18,19)20/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24)
InChIKeyDGJJIPFQRGOCLD-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.75
Rot. Bonds4

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

6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918867) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918867
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCOc1cccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-14-13(10-23)15(24)22-16(21-14)17(18,19)20/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24)
InChIKeyDGJJIPFQRGOCLD-UHFFFAOYSA-N
XLogP2.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-isobutyl-7-(3-methoxyphenyl)-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1401143
Ign 2098
CID 135483992
4(1H)-Pyrimidinone, 5,6-dimethyl-2-((4-(3-(1-piperidinylmethyl)phenoxy)-2-butenyl)amino)-, monohydrochloride, (Z)-
CID 135521763
2-hydroxy-N-[(3-methoxyphenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458495
6-Benzyl-2-[(3-methoxyphenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383001
2-(Benzylamino)-6-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383024
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one
CID 135483993
N-[(4-Ethoxyphenyl)methyl]-9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidine-3-carboxamide
CID 16033065
2-Methyl-6-[2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol
CID 136046732
6-Amino-2-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol
CID 136060415
6-[1-(2-Fluoro-5-methoxybenzyl)-3-piperidinyl]-2-methyl-4-pyrimidinol
CID 136102769
2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232444

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918867) is 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCOc1cccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)c1.
What is the InChIKey of 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DGJJIPFQRGOCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-25-12-5-3-4-11(8-12)9-23-7-6-14-13(10-23)15(24)22-16(21-14)17(18,19)20/h3-5,8H,2,6-7,9-10H2,1H3,(H,21,22,24).
What are the key properties of 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 353.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).