1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C16H18ClF3N6O — CID 91966399

IUPAC1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ncc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(N(C)C)n1
InChIInChI=1S/C16H18ClF3N6O/c1-25(2)13-12(8-21-14(24-13)26(3)4)23-15(27)22-9-5-6-11(17)10(7-9)16(18,19)20/h5-8H,1-4H3,(H2,22,23,27)
InChIKeyDJZJQACYHQSJAB-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.92
Rot. Bonds4

About 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 91966399) has the molecular formula C16H18ClF3N6O and a molecular weight of 402.81 g/mol. Its IUPAC name is 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID91966399
Molecular FormulaC16H18ClF3N6O
Molecular Weight402.81 g/mol
Exact Mass402.12
IUPAC Name1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ncc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(N(C)C)n1
InChIInChI=1S/C16H18ClF3N6O/c1-25(2)13-12(8-21-14(24-13)26(3)4)23-15(27)22-9-5-6-11(17)10(7-9)16(18,19)20/h5-8H,1-4H3,(H2,22,23,27)
InChIKeyDJZJQACYHQSJAB-UHFFFAOYSA-N
XLogP3.92
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
CID 122321868
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diethylamino)pyrimidine-5-carboxamide
CID 109262564
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
CID 135312538
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 91966399) is 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CN(C)c1ncc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(N(C)C)n1.
What is the InChIKey of 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is DJZJQACYHQSJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O/c1-25(2)13-12(8-21-14(24-13)26(3)4)23-15(27)22-9-5-6-11(17)10(7-9)16(18,19)20/h5-8H,1-4H3,(H2,22,23,27).
What are the key properties of 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 402.81 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(dimethylamino)pyrimidin-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91966399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).