1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

C18H19F3N6O — CID 11598625

IUPAC1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN(NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C18H19F3N6O/c1-17(2,3)11-27(15-7-8-23-14(10-22)25-15)26-16(28)24-13-6-4-5-12(9-13)18(19,20)21/h4-9H,11H2,1-3H3,(H2,24,26,28)
InChIKeyJRCWIQDYAHPXIT-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.96
Rot. Bonds4

About 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11598625) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11598625
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CN(NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C18H19F3N6O/c1-17(2,3)11-27(15-7-8-23-14(10-22)25-15)26-16(28)24-13-6-4-5-12(9-13)18(19,20)21/h4-9H,11H2,1-3H3,(H2,24,26,28)
InChIKeyJRCWIQDYAHPXIT-UHFFFAOYSA-N
XLogP3.96
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
N-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 87891683
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71672954
1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
CID 71472549
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 11598625) is 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)CN(NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc(C#N)n1.
What is the InChIKey of 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JRCWIQDYAHPXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-17(2,3)11-27(15-7-8-23-14(10-22)25-15)26-16(28)24-13-6-4-5-12(9-13)18(19,20)21/h4-9H,11H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 392.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11598625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).