1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C19H23F3N6O — CID 122357114

IUPAC1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N6O/c1-12-16(13(2)24-17(23-12)28-9-7-27(3)8-10-28)26-18(29)25-15-6-4-5-14(11-15)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H2,25,26,29)
InChIKeyCPGXPHOQEQVGLI-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.51
Rot. Bonds3

About 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122357114) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122357114
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N6O/c1-12-16(13(2)24-17(23-12)28-9-7-27(3)8-10-28)26-18(29)25-15-6-4-5-14(11-15)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H2,25,26,29)
InChIKeyCPGXPHOQEQVGLI-UHFFFAOYSA-N
XLogP3.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674991
1-[3-(difluoromethoxy)phenyl]-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356536
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
1-(3,4-dimethylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 122356497
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
3-chloro-N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122357054

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122357114) is 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CPGXPHOQEQVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-12-16(13(2)24-17(23-12)28-9-7-27(3)8-10-28)26-18(29)25-15-6-4-5-14(11-15)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 408.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122357114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).