1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H18F3N5O — CID 91966996

IUPAC1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(N(C)C)nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3N5O/c1-10-7-14(24(2)3)23-13(21-10)9-20-15(25)22-12-6-4-5-11(8-12)16(17,18)19/h4-8H,9H2,1-3H3,(H2,20,22,25)
InChIKeyDBHZQGOYODGHJO-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.19
Rot. Bonds4

About 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 91966996) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID91966996
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(N(C)C)nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H18F3N5O/c1-10-7-14(24(2)3)23-13(21-10)9-20-15(25)22-12-6-4-5-11(8-12)16(17,18)19/h4-8H,9H2,1-3H3,(H2,20,22,25)
InChIKeyDBHZQGOYODGHJO-UHFFFAOYSA-N
XLogP3.19
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
CID 122322455
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121072683
1-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 113213647
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-[3-[(4,6-dimethylpyrimidin-2-yl)methylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 72840289

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 91966996) is 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(N(C)C)nc(CNC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DBHZQGOYODGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-10-7-14(24(2)3)23-13(21-10)9-20-15(25)22-12-6-4-5-11(8-12)16(17,18)19/h4-8H,9H2,1-3H3,(H2,20,22,25).
What are the key properties of 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 353.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91966996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).