2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H31F3N4 — CID 176553324

IUPAC2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(C)C.CNc1nc(NC(=C(C)C)c2ccccc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N4.C5H12/c1-10(2)14(12-8-6-5-7-11(12)3)23-16-22-9-13(17(18,19)20)15(21-4)24-16;1-4-5(2)3/h5-9H,1-4H3,(H2,21,22,23,24);5H,4H2,1-3H3
InChIKeyPWGDSPMVIDVKEY-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.76
Rot. Bonds5

About 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 176553324) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID176553324
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(C)C.CNc1nc(NC(=C(C)C)c2ccccc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N4.C5H12/c1-10(2)14(12-8-6-5-7-11(12)3)23-16-22-9-13(17(18,19)20)15(21-4)24-16;1-4-5(2)3/h5-9H,1-4H3,(H2,21,22,23,24);5H,4H2,1-3H3
InChIKeyPWGDSPMVIDVKEY-UHFFFAOYSA-N
XLogP6.76
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
2-N-[3-amino-2-methyl-4-[(Z)-pent-1-enyl]phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321508
2-methyl-1-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propan-2-ol
CID 171597767
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
2-N-[1-[(2R)-1-iminobutan-2-yl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174690375
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
4-methyl-3-[[4-[2-(propanoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162575974
2-[2-amino-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(methylamino)acetonitrile
CID 176553311
2-N-[1-[(2R)-2-(difluoromethoxy)propyl]-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374813
2-N-[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166595821

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 176553324) is 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCC(C)C.CNc1nc(NC(=C(C)C)c2ccccc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PWGDSPMVIDVKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4.C5H12/c1-10(2)14(12-8-6-5-7-11(12)3)23-16-22-9-13(17(18,19)20)15(21-4)24-16;1-4-5(2)3/h5-9H,1-4H3,(H2,21,22,23,24);5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 408.51 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;4-N-methyl-2-N-[2-methyl-1-(2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176553324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).