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

C22H31N7O2 — CID 140625428

IUPAC4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCCC(NCC3CC3)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H31N7O2/c1-2-4-16-12-21(28-10-3-5-18(14-28)24-13-15-6-7-15)27-22(25-16)26-17-8-9-19(23)20(11-17)29(30)31/h8-9,11-12,15,18,24H,2-7,10,13-14,23H2,1H3,(H,25,26,27)
InChIKeyZUKFHMJBXCXOJK-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.63
Rot. Bonds9

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

4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 140625428) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID140625428
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCCC(NCC3CC3)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H31N7O2/c1-2-4-16-12-21(28-10-3-5-18(14-28)24-13-15-6-7-15)27-22(25-16)26-17-8-9-19(23)20(11-17)29(30)31/h8-9,11-12,15,18,24H,2-7,10,13-14,23H2,1H3,(H,25,26,27)
InChIKeyZUKFHMJBXCXOJK-UHFFFAOYSA-N
XLogP3.63
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.63
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-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
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-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
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
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792
4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 134324541
1-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 121292661

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (CID 140625428) is 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is CCCc1cc(N2CCCC(NCC3CC3)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is ZUKFHMJBXCXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-2-4-16-12-21(28-10-3-5-18(14-28)24-13-15-6-7-15)27-22(25-16)26-17-8-9-19(23)20(11-17)29(30)31/h8-9,11-12,15,18,24H,2-7,10,13-14,23H2,1H3,(H,25,26,27).
What are the key properties of 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-(cyclopropylmethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 140625428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).