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

C21H32N6 — CID 140625407

IUPAC1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(C)c(N)c2)n1
InChIInChI=1S/C21H32N6/c1-4-5-7-16-13-20(27-11-6-8-18(14-27)23-3)26-21(24-16)25-17-10-9-15(2)19(22)12-17/h9-10,12-13,18,23H,4-8,11,14,22H2,1-3H3,(H,24,25,26)
InChIKeyZONYRFJPQVWYJC-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.64
Rot. Bonds7

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

1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 140625407) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
PubChem CID140625407
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
SMILESCCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(C)c(N)c2)n1
InChIInChI=1S/C21H32N6/c1-4-5-7-16-13-20(27-11-6-8-18(14-27)23-3)26-21(24-16)25-17-10-9-15(2)19(22)12-17/h9-10,12-13,18,23H,4-8,11,14,22H2,1-3H3,(H,24,25,26)
InChIKeyZONYRFJPQVWYJC-UHFFFAOYSA-N
XLogP3.64
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
4-(3-aminopiperidin-1-yl)-6-butyl-N-(3-fluoro-4-methylphenyl)pyrimidin-2-amine;dihydrochloride
CID 121292857
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-methyl-1-N-[4-(2-methylpyrrolidin-1-yl)-6-propylpyrimidin-2-yl]benzene-1,3-diamine
CID 77463321
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine (CID 140625407) is 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is CCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(C)c(N)c2)n1.
What is the InChIKey of 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is ZONYRFJPQVWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-4-5-7-16-13-20(27-11-6-8-18(14-27)23-3)26-21(24-16)25-17-10-9-15(2)19(22)12-17/h9-10,12-13,18,23H,4-8,11,14,22H2,1-3H3,(H,24,25,26).
What are the key properties of 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine?
1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 368.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 140625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).