3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C20H27F3N6 — CID 72673626

IUPAC3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H27F3N6/c1-2-3-6-16-11-18(29-7-4-5-14(24)12-29)28-19(26-16)27-17-9-13(20(21,22)23)8-15(25)10-17/h8-11,14H,2-7,12,24-25H2,1H3,(H,26,27,28)
InChIKeyMXQATHQSZXKUKP-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.09
Rot. Bonds6

About 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 72673626) has the molecular formula C20H27F3N6 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID72673626
Molecular FormulaC20H27F3N6
Molecular Weight408.47 g/mol
Exact Mass408.22
IUPAC Name3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H27F3N6/c1-2-3-6-16-11-18(29-7-4-5-14(24)12-29)28-19(26-16)27-17-9-13(20(21,22)23)8-15(25)10-17/h8-11,14H,2-7,12,24-25H2,1H3,(H,26,27,28)
InChIKeyMXQATHQSZXKUKP-UHFFFAOYSA-N
XLogP4.09
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 118389784
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 175280282
3-N-[4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140626276
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292856
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
CID 121292857
3-amino-5-[[4-(3-aminopiperidin-1-yl)-6-propylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292772
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121332303
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121332354
1-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 121292661
1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 140625407

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 72673626) is 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CCCCc1cc(N2CCCC(N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is MXQATHQSZXKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6/c1-2-3-6-16-11-18(29-7-4-5-14(24)12-29)28-19(26-16)27-17-9-13(20(21,22)23)8-15(25)10-17/h8-11,14H,2-7,12,24-25H2,1H3,(H,26,27,28).
What are the key properties of 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 408.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 72673626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).