4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C13H12F3N5O — CID 174917876

IUPAC4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O/c1-18-11-9(13(14,15)16)6-19-12(21-11)20-8-4-2-7(3-5-8)10(17)22/h2-6H,1H3,(H2,17,22)(H2,18,19,20,21)
InChIKeyNYMBUZXLLCDPBM-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.38
Rot. Bonds4

About 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 174917876) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID174917876
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C13H12F3N5O/c1-18-11-9(13(14,15)16)6-19-12(21-11)20-8-4-2-7(3-5-8)10(17)22/h2-6H,1H3,(H2,17,22)(H2,18,19,20,21)
InChIKeyNYMBUZXLLCDPBM-UHFFFAOYSA-N
XLogP2.38
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 21081128
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099544
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320
3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
CID 154034222
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 174917876) is 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NYMBUZXLLCDPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O/c1-18-11-9(13(14,15)16)6-19-12(21-11)20-8-4-2-7(3-5-8)10(17)22/h2-6H,1H3,(H2,17,22)(H2,18,19,20,21).
What are the key properties of 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 311.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 174917876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).