4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

C20H31N7 — CID 140625415

IUPAC4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c(N)c2)n1
InChIInChI=1S/C20H31N7/c1-3-4-6-14-12-19(27-10-5-7-16(13-27)23-2)26-20(24-14)25-15-8-9-17(21)18(22)11-15/h8-9,11-12,16,23H,3-7,10,13,21-22H2,1-2H3,(H,24,25,26)
InChIKeyHVDBFFAMEYQMGF-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.92
Rot. Bonds7

About 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine

4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 140625415) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID140625415
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c(N)c2)n1
InChIInChI=1S/C20H31N7/c1-3-4-6-14-12-19(27-10-5-7-16(13-27)23-2)26-20(24-14)25-15-8-9-17(21)18(22)11-15/h8-9,11-12,16,23H,3-7,10,13,21-22H2,1-2H3,(H,24,25,26)
InChIKeyHVDBFFAMEYQMGF-UHFFFAOYSA-N
XLogP2.92
TPSA105.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121292883
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 175280282
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
CID 121292857

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine (CID 140625415) is 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is CCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c(N)c2)n1.
What is the InChIKey of 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is HVDBFFAMEYQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-3-4-6-14-12-19(27-10-5-7-16(13-27)23-2)26-20(24-14)25-15-8-9-17(21)18(22)11-15/h8-9,11-12,16,23H,3-7,10,13,21-22H2,1-2H3,(H,24,25,26).
What are the key properties of 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine?
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 369.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 140625415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).