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

C16H14F5N3O2 — CID 135864386

IUPAC7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H14F5N3O2/c17-15(18)26-12-4-2-1-3-9(12)7-24-6-5-10-11(8-24)22-14(16(19,20)21)23-13(10)25/h1-4,15H,5-8H2,(H,22,23,25)
InChIKeyKRYYJZKVVCGMSU-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.95
Rot. Bonds4

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

7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864386) has the molecular formula C16H14F5N3O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864386
Molecular FormulaC16H14F5N3O2
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1OC(F)F)C2
InChIInChI=1S/C16H14F5N3O2/c17-15(18)26-12-4-2-1-3-9(12)7-24-6-5-10-11(8-24)22-14(16(19,20)21)23-13(10)25/h1-4,15H,5-8H2,(H,22,23,25)
InChIKeyKRYYJZKVVCGMSU-UHFFFAOYSA-N
XLogP2.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyrimidin-4-ol
CID 135419003
6-(Methoxymethyl)-2-[2-(trifluoromethoxy)phenyl]-4-pyrimidinol
CID 135444409
6-Methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-ol
CID 135419018
2-(4-isopropyl-6-oxopyrimidin-1(6H)-yl)-N-(2-(trifluoromethoxy)benzyl)acetamide
CID 49675572
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(dipropylamino)-4-methyl-1H-pyrimidin-6-one
CID 136186042
2-{[3-(difluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136232444
2-(4-Methoxyphenyl)-7-propanoyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112269
7-acetyl-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112273
7-(2,2-Dimethylpropanoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251459
2-(4-Methoxyphenyl)-7-(3-methylbutanoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251464
2-(4-methoxyphenyl)-7-(2-methylbutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136339008

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864386) is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1ccccc1OC(F)F)C2.
What is the InChIKey of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KRYYJZKVVCGMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N3O2/c17-15(18)26-12-4-2-1-3-9(12)7-24-6-5-10-11(8-24)22-14(16(19,20)21)23-13(10)25/h1-4,15H,5-8H2,(H,22,23,25).
What are the key properties of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 375.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).