4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

C21H31Cl2F3N6 — CID 121292879

IUPAC4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C21H29F3N6.2ClH/c1-3-4-6-14-12-19(30-10-5-7-16(13-30)26-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24;;/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29);2*1H/t16-;;/m1../s1
InChIKeyFUXQIMGEIWYCPM-GGMCWBHBSA-N
MW495.42 g/mol
LogP5.20
Rot. Bonds7

About 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (PubChem CID 121292879) has the molecular formula C21H31Cl2F3N6 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
PubChem CID121292879
Molecular FormulaC21H31Cl2F3N6
Molecular Weight495.42 g/mol
Exact Mass494.19
IUPAC Name4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C21H29F3N6.2ClH/c1-3-4-6-14-12-19(30-10-5-7-16(13-30)26-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24;;/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29);2*1H/t16-;;/m1../s1
InChIKeyFUXQIMGEIWYCPM-GGMCWBHBSA-N
XLogP5.20
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (CID 121292879) is 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is CCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl.
What is the InChIKey of 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The InChIKey is FUXQIMGEIWYCPM-GGMCWBHBSA-N. The full InChI is InChI=1S/C21H29F3N6.2ClH/c1-3-4-6-14-12-19(30-10-5-7-16(13-30)26-2)29-20(27-14)28-15-8-9-18(25)17(11-15)21(22,23)24;;/h8-9,11-12,16,26H,3-7,10,13,25H2,1-2H3,(H,27,28,29);2*1H/t16-;;/m1../s1.
What are the key properties of 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride has a molecular weight of 495.42 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 121292879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).