1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea

C20H18F3N5O — CID 71050480

IUPAC1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)17-10-11-24-18(28-17)25-12-15-6-8-16(9-7-15)27-19(29)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,28)(H2,26,27,29)
InChIKeyPGRBTGAIJIBBAQ-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.43
Rot. Bonds6

About 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea

1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea (PubChem CID 71050480) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
PubChem CID71050480
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)17-10-11-24-18(28-17)25-12-15-6-8-16(9-7-15)27-19(29)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,28)(H2,26,27,29)
InChIKeyPGRBTGAIJIBBAQ-UHFFFAOYSA-N
XLogP4.43
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
CID 47281617
2-(benzylamino)-N-phenylpyrimidine-4-carboxamide
CID 109303645
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]benzoic acid
CID 3515621
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N-cyclopropyl-3-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 71940029
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
1-benzyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 60577464
1-[(3-hydroxyphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 122133943

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea (CID 71050480) is 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc(CNc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea?
The InChIKey is PGRBTGAIJIBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)17-10-11-24-18(28-17)25-12-15-6-8-16(9-7-15)27-19(29)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,24,25,28)(H2,26,27,29).
What are the key properties of 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea?
1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea has a molecular weight of 401.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea is sourced from PubChem (CID 71050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).