1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea

C14H10F3N5O — CID 68825785

IUPAC1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
SMILESCN(C(N)=O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C14H10F3N5O/c1-22(13(19)23)12-6-10(20-11(7-18)21-12)8-3-2-4-9(5-8)14(15,16)17/h2-6H,1H3,(H2,19,23)
InChIKeyHZEHYOAZFQZZHY-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.55
Rot. Bonds2

About 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea

1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea (PubChem CID 68825785) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
PubChem CID68825785
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
SMILESCN(C(N)=O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C14H10F3N5O/c1-22(13(19)23)12-6-10(20-11(7-18)21-12)8-3-2-4-9(5-8)14(15,16)17/h2-6H,1H3,(H2,19,23)
InChIKeyHZEHYOAZFQZZHY-UHFFFAOYSA-N
XLogP2.55
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878054
4-[[2-[(dimethylamino)methyl]phenyl]methylamino]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87590121
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-(4-cyclopropylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878071
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea (CID 68825785) is 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea is CN(C(N)=O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea?
The InChIKey is HZEHYOAZFQZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c1-22(13(19)23)12-6-10(20-11(7-18)21-12)8-3-2-4-9(5-8)14(15,16)17/h2-6H,1H3,(H2,19,23).
What are the key properties of 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea?
1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea has a molecular weight of 321.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 68825785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).