4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine

C12H11F3N4 — CID 89383731

IUPAC4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1nc(Nc2ccc(N)cc2)ncc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c1-7-10(12(13,14)15)6-17-11(18-7)19-9-4-2-8(16)3-5-9/h2-6H,16H2,1H3,(H,17,18,19)
InChIKeyIPBXVDKJKXGBRU-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.13
Rot. Bonds2

About 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine

4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 89383731) has the molecular formula C12H11F3N4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID89383731
Molecular FormulaC12H11F3N4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCc1nc(Nc2ccc(N)cc2)ncc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c1-7-10(12(13,14)15)6-17-11(18-7)19-9-4-2-8(16)3-5-9/h2-6H,16H2,1H3,(H,17,18,19)
InChIKeyIPBXVDKJKXGBRU-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[3,4-bis(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 141275118
4-methyl-N-[(E)-prop-1-enyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 143993288
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-(4-aminophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 150827570
4-(4-methylphenoxy)-N-phenyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 172680342
3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 123663133
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
2-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 159930774
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
2-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 154274920
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
4-N-(4-methoxypyrimidin-2-yl)benzene-1,4-diamine
CID 63214957

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine (CID 89383731) is 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine is Cc1nc(Nc2ccc(N)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is IPBXVDKJKXGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4/c1-7-10(12(13,14)15)6-17-11(18-7)19-9-4-2-8(16)3-5-9/h2-6H,16H2,1H3,(H,17,18,19).
What are the key properties of 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine?
4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 268.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 89383731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).