4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride

C21H30Cl2F3N5 — CID 121292861

IUPAC4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
SMILESCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C21H28F3N5.2ClH/c1-4-6-15-12-19(29-10-5-7-17(13-29)25-3)28-20(26-15)27-16-9-8-14(2)18(11-16)21(22,23)24;;/h8-9,11-12,17,25H,4-7,10,13H2,1-3H3,(H,26,27,28);2*1H/t17-;;/m1../s1
InChIKeyDJFQNQPJANLYSM-ZEECNFPPSA-N
MW480.41 g/mol
LogP5.53
Rot. Bonds6

About 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride

4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride (PubChem CID 121292861) has the molecular formula C21H30Cl2F3N5 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
PubChem CID121292861
Molecular FormulaC21H30Cl2F3N5
Molecular Weight480.41 g/mol
Exact Mass479.18
IUPAC Name4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
SMILESCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C21H28F3N5.2ClH/c1-4-6-15-12-19(29-10-5-7-17(13-29)25-3)28-20(26-15)27-16-9-8-14(2)18(11-16)21(22,23)24;;/h8-9,11-12,17,25H,4-7,10,13H2,1-3H3,(H,26,27,28);2*1H/t17-;;/m1../s1
InChIKeyDJFQNQPJANLYSM-ZEECNFPPSA-N
XLogP5.53
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride (CID 121292861) is 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride is CCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(C(F)(F)F)c2)n1.Cl.Cl.
What is the InChIKey of 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride?
The InChIKey is DJFQNQPJANLYSM-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H28F3N5.2ClH/c1-4-6-15-12-19(29-10-5-7-17(13-29)25-3)28-20(26-15)27-16-9-8-14(2)18(11-16)21(22,23)24;;/h8-9,11-12,17,25H,4-7,10,13H2,1-3H3,(H,26,27,28);2*1H/t17-;;/m1../s1.
What are the key properties of 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride?
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride has a molecular weight of 480.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 121292861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).