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

C16H15F6N5O — CID 122322455

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
SMILESCN(C)c1ccnc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F6N5O/c1-27(2)13-3-4-23-12(26-13)8-24-14(28)25-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h3-7H,8H2,1-2H3,(H2,24,25,28)
InChIKeyIZVSXWTXSGNLRU-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.90
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea (PubChem CID 122322455) has the molecular formula C16H15F6N5O and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
PubChem CID122322455
Molecular FormulaC16H15F6N5O
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
SMILESCN(C)c1ccnc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F6N5O/c1-27(2)13-3-4-23-12(26-13)8-24-14(28)25-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h3-7H,8H2,1-2H3,(H2,24,25,28)
InChIKeyIZVSXWTXSGNLRU-UHFFFAOYSA-N
XLogP3.90
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea
CID 72718253
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91966996
1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 72718258
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-2,4-difluorobenzamide
CID 91967056
4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzamide
CID 122322625
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-methylbenzamide
CID 91967035
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122322429
1-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 121138087
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 122322502
3-cyclohexyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]propanamide
CID 121137204
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea (CID 122322455) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea is CN(C)c1ccnc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea?
The InChIKey is IZVSXWTXSGNLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N5O/c1-27(2)13-3-4-23-12(26-13)8-24-14(28)25-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h3-7H,8H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea has a molecular weight of 407.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea is sourced from PubChem (CID 122322455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).