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

C22H21F2N3O2 — CID 135864392

IUPAC7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c1-14-6-8-15(9-7-14)20-25-18-13-27(11-10-17(18)21(28)26-20)12-16-4-2-3-5-19(16)29-22(23)24/h2-9,22H,10-13H2,1H3,(H,25,26,28)
InChIKeyYTNVALYLEKQPAL-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.91
Rot. Bonds5

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

7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864392) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864392
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c1-14-6-8-15(9-7-14)20-25-18-13-27(11-10-17(18)21(28)26-20)12-16-4-2-3-5-19(16)29-22(23)24/h2-9,22H,10-13H2,1H3,(H,25,26,28)
InChIKeyYTNVALYLEKQPAL-UHFFFAOYSA-N
XLogP3.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Methoxymethyl)-2-[2-(trifluoromethoxy)phenyl]-4-pyrimidinol
CID 135444409
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-methoxyphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11103558
6-Methyl-2-[2-(trifluoromethoxy)phenyl]pyrimidin-4-ol
CID 135419018
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxybenzyl)acetamide
CID 49807268
7-(4-methoxyphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 90670949
2-(4-Fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 91912041
4-Hydroxy-6-(2-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135472849
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864392) is 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1.
What is the InChIKey of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YTNVALYLEKQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-14-6-8-15(9-7-14)20-25-18-13-27(11-10-17(18)21(28)26-20)12-16-4-2-3-5-19(16)29-22(23)24/h2-9,22H,10-13H2,1H3,(H,25,26,28).
What are the key properties of 7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.91, 5 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-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).