4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile

C14H11F2N3O2 — CID 152699716

IUPAC4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile
SMILESCOc1ccc(Cn2c(C#N)nc(C(F)F)cc2=O)cc1
InChIInChI=1S/C14H11F2N3O2/c1-21-10-4-2-9(3-5-10)8-19-12(7-17)18-11(14(15)16)6-13(19)20/h2-6,14H,8H2,1H3
InChIKeyZRHWJMGCEWHHNG-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.11
Rot. Bonds4

About 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile

4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile (PubChem CID 152699716) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile
PubChem CID152699716
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC Name4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile
SMILESCOc1ccc(Cn2c(C#N)nc(C(F)F)cc2=O)cc1
InChIInChI=1S/C14H11F2N3O2/c1-21-10-4-2-9(3-5-10)8-19-12(7-17)18-11(14(15)16)6-13(19)20/h2-6,14H,8H2,1H3
InChIKeyZRHWJMGCEWHHNG-UHFFFAOYSA-N
XLogP2.11
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
6-(difluoromethyl)-4-methoxypyridine-2-carbonitrile
CID 130095863
6-chloro-1-[(4-ethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 143501880
4-chloro-5,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 23153965
1-[(3-methoxyphenyl)methyl]-4,5-dimethylimidazole-2-carbonitrile
CID 166243341
4-chloro-6-fluoro-1-[(4-methoxyphenyl)methyl]-1,8-naphthyridin-2-one
CID 141108568
1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxoquinoline-3-carbonitrile
CID 166437920
tert-butyl 1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylate
CID 150054234
2-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-one
CID 121218178
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile (CID 152699716) is 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile is COc1ccc(Cn2c(C#N)nc(C(F)F)cc2=O)cc1.
What is the InChIKey of 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile?
The InChIKey is ZRHWJMGCEWHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c1-21-10-4-2-9(3-5-10)8-19-12(7-17)18-11(14(15)16)6-13(19)20/h2-6,14H,8H2,1H3.
What are the key properties of 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile?
4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile has a molecular weight of 291.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carbonitrile is sourced from PubChem (CID 152699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).