3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine

C28H37F3N6 — CID 142126970

IUPAC3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine
SMILESC=C(NC1C=C(C2CNCCN2C)NC(c2ccccc2C(F)(F)F)N1C)c1ccccc1NCCC
InChIInChI=1S/C28H37F3N6/c1-5-14-33-23-13-9-7-10-20(23)19(2)34-26-17-24(25-18-32-15-16-36(25)3)35-27(37(26)4)21-11-6-8-12-22(21)28(29,30)31/h6-13,17,25-27,32-35H,2,5,14-16,18H2,1,3-4H3
InChIKeyRBVNRCIZUYNVQH-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.43
Rot. Bonds8

About 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine

3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine (PubChem CID 142126970) has the molecular formula C28H37F3N6 and a molecular weight of 514.64 g/mol. Its IUPAC name is 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine.

Molecular Properties

Compound Name3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine
PubChem CID142126970
Molecular FormulaC28H37F3N6
Molecular Weight514.64 g/mol
Exact Mass514.30
IUPAC Name3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine
SMILESC=C(NC1C=C(C2CNCCN2C)NC(c2ccccc2C(F)(F)F)N1C)c1ccccc1NCCC
InChIInChI=1S/C28H37F3N6/c1-5-14-33-23-13-9-7-10-20(23)19(2)34-26-17-24(25-18-32-15-16-36(25)3)35-27(37(26)4)21-11-6-8-12-22(21)28(29,30)31/h6-13,17,25-27,32-35H,2,5,14-16,18H2,1,3-4H3
InChIKeyRBVNRCIZUYNVQH-UHFFFAOYSA-N
XLogP4.43
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine?
The IUPAC name of 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine (CID 142126970) is 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine.
What is the SMILES notation for 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine?
The canonical SMILES for 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine is C=C(NC1C=C(C2CNCCN2C)NC(c2ccccc2C(F)(F)F)N1C)c1ccccc1NCCC.
What is the InChIKey of 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine?
The InChIKey is RBVNRCIZUYNVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6/c1-5-14-33-23-13-9-7-10-20(23)19(2)34-26-17-24(25-18-32-15-16-36(25)3)35-27(37(26)4)21-11-6-8-12-22(21)28(29,30)31/h6-13,17,25-27,32-35H,2,5,14-16,18H2,1,3-4H3.
What are the key properties of 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine?
3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine has a molecular weight of 514.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(1-methylpiperazin-2-yl)-N-[1-[2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-2,4-dihydro-1H-pyrimidin-4-amine is sourced from PubChem (CID 142126970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).