1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea

C18H21F3N6O — CID 167820590

IUPAC1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea
SMILESCN(C)C(=O)NC1CCCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C18H21F3N6O/c1-26(2)17(28)23-13-4-3-9-27(11-13)15-10-14(18(19,20)21)24-16(25-15)12-5-7-22-8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,23,28)
InChIKeyDKXVGTQKDAPHNG-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.80
Rot. Bonds3

About 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea

1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea (PubChem CID 167820590) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea
PubChem CID167820590
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea
SMILESCN(C)C(=O)NC1CCCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C18H21F3N6O/c1-26(2)17(28)23-13-4-3-9-27(11-13)15-10-14(18(19,20)21)24-16(25-15)12-5-7-22-8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,23,28)
InChIKeyDKXVGTQKDAPHNG-UHFFFAOYSA-N
XLogP2.80
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166325400
1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333683
N-(5-methyl-2-pyridinyl)-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 133318998
1-(3-methylsulfonylphenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333687
1-(2-cyanophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333685
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133363780
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191
2-pyridin-4-yl-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 133321105
methyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450225
1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767515
2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322882

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea (CID 167820590) is 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea is CN(C)C(=O)NC1CCCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1.
What is the InChIKey of 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea?
The InChIKey is DKXVGTQKDAPHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-26(2)17(28)23-13-4-3-9-27(11-13)15-10-14(18(19,20)21)24-16(25-15)12-5-7-22-8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,23,28).
What are the key properties of 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea?
1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea has a molecular weight of 394.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]urea is sourced from PubChem (CID 167820590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).