[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea

C19H17F3N6O — CID 135221265

IUPAC[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CNC(N)=O)nc2)c1
InChIInChI=1S/C19H17F3N6O/c1-11-6-13(12-2-3-14(25-9-12)10-26-17(23)29)8-15(7-11)27-18-24-5-4-16(28-18)19(20,21)22/h2-9H,10H2,1H3,(H3,23,26,29)(H,24,27,28)
InChIKeyZVBWPEUZELPBRC-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.78
Rot. Bonds5

About [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea (PubChem CID 135221265) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea.

Molecular Properties

Compound Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
PubChem CID135221265
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CNC(N)=O)nc2)c1
InChIInChI=1S/C19H17F3N6O/c1-11-6-13(12-2-3-14(25-9-12)10-26-17(23)29)8-15(7-11)27-18-24-5-4-16(28-18)19(20,21)22/h2-9H,10H2,1H3,(H3,23,26,29)(H,24,27,28)
InChIKeyZVBWPEUZELPBRC-UHFFFAOYSA-N
XLogP3.78
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
CID 131735889
N-ethyl-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092667
N-[3-(2-aminopyrimidin-5-yl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709972
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033
2-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propan-2-ol
CID 118092767
N-methyl-N-[2-(methylamino)-2-oxoethyl]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092884
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
CID 123861427
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
(2R)-3-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pentanoic acid
CID 118092681
N-[3-(6-ethynyl-3-pyridinyl)-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 131735920

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea?
The IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea (CID 135221265) is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea.
What is the SMILES notation for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea?
The canonical SMILES for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CNC(N)=O)nc2)c1.
What is the InChIKey of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea?
The InChIKey is ZVBWPEUZELPBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-11-6-13(12-2-3-14(25-9-12)10-26-17(23)29)8-15(7-11)27-18-24-5-4-16(28-18)19(20,21)22/h2-9H,10H2,1H3,(H3,23,26,29)(H,24,27,28).
What are the key properties of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea?
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea has a molecular weight of 402.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea is sourced from PubChem (CID 135221265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).