4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride

C19H29Cl2N7O2 — CID 140625435

IUPAC4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
SMILESCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C19H27N7O2.2ClH/c1-3-5-13-11-18(25-9-4-6-15(12-25)21-2)24-19(22-13)23-14-7-8-16(20)17(10-14)26(27)28;;/h7-8,10-11,15,21H,3-6,9,12,20H2,1-2H3,(H,22,23,24);2*1H
InChIKeyITTALQFBEQIXFK-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.69
Rot. Bonds7

About 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride

4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride (PubChem CID 140625435) has the molecular formula C19H29Cl2N7O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
PubChem CID140625435
Molecular FormulaC19H29Cl2N7O2
Molecular Weight458.39 g/mol
Exact Mass457.18
IUPAC Name4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
SMILESCCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.Cl.Cl
InChIInChI=1S/C19H27N7O2.2ClH/c1-3-5-13-11-18(25-9-4-6-15(12-25)21-2)24-19(22-13)23-14-7-8-16(20)17(10-14)26(27)28;;/h7-8,10-11,15,21H,3-6,9,12,20H2,1-2H3,(H,22,23,24);2*1H
InChIKeyITTALQFBEQIXFK-UHFFFAOYSA-N
XLogP3.69
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 140625428
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-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
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
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
4-N-[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 121292883

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride (CID 140625435) is 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride is CCCc1cc(N2CCCC(NC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.Cl.Cl.
What is the InChIKey of 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride?
The InChIKey is ITTALQFBEQIXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.2ClH/c1-3-5-13-11-18(25-9-4-6-15(12-25)21-2)24-19(22-13)23-14-7-8-16(20)17(10-14)26(27)28;;/h7-8,10-11,15,21H,3-6,9,12,20H2,1-2H3,(H,22,23,24);2*1H.
What are the key properties of 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride?
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride has a molecular weight of 458.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 140625435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).