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

C17H16F3N5O — CID 11523403

IUPAC1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
SMILESCN(CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C17H16F3N5O/c1-25(16(22)26)7-3-6-13-9-14(24-15(10-21)23-13)11-4-2-5-12(8-11)17(18,19)20/h2,4-5,8-9H,3,6-7H2,1H3,(H2,22,26)
InChIKeyDVBSLCSAXPZBEB-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.98
Rot. Bonds5

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

1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea (PubChem CID 11523403) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea.

Molecular Properties

Compound Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
PubChem CID11523403
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
SMILESCN(CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIInChI=1S/C17H16F3N5O/c1-25(16(22)26)7-3-6-13-9-14(24-15(10-21)23-13)11-4-2-5-12(8-11)17(18,19)20/h2,4-5,8-9H,3,6-7H2,1H3,(H2,22,26)
InChIKeyDVBSLCSAXPZBEB-UHFFFAOYSA-N
XLogP2.98
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-methylurea
CID 68825785
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878054
1-[3-[2-cyano-6-(3,4-dimethylphenyl)pyrimidin-4-yl]propyl]-1-ethylurea
CID 69283982
4-[3-[(3,5-difluoro-2-pyridinyl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69048465

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea?
The IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea (CID 11523403) is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea.
What is the SMILES notation for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea?
The canonical SMILES for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea is CN(CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O.
What is the InChIKey of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea?
The InChIKey is DVBSLCSAXPZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-25(16(22)26)7-3-6-13-9-14(24-15(10-21)23-13)11-4-2-5-12(8-11)17(18,19)20/h2,4-5,8-9H,3,6-7H2,1H3,(H2,22,26).
What are the key properties of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea?
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea has a molecular weight of 363.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea is sourced from PubChem (CID 11523403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).