6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

C61H67ClN14O4 — CID 158552093

IUPAC6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2
InChIKeyHPVQUUFTDJROLG-UHFFFAOYSA-N
MW1095.75 g/mol
LogP13.29
Rot. Bonds14

About 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine

6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 158552093) has the molecular formula C61H67ClN14O4 and a molecular weight of 1095.75 g/mol. Its IUPAC name is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
PubChem CID158552093
Molecular FormulaC61H67ClN14O4
Molecular Weight1095.75 g/mol
Exact Mass1094.52
IUPAC Name6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1
InChIInChI=1S/C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2
InChIKeyHPVQUUFTDJROLG-UHFFFAOYSA-N
XLogP13.29
TPSA223.42 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.75
LogP ≤ 513.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

Analyze 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine with MolForge

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Related Compounds

6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;1-[3-(trifluoromethyl)phenyl]ethanamine;1-[3-(trifluoromethyl)phenyl]ethanone
CID 158093629
6-(2-amino-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;6-(2-nitro-5-piperidin-1-ylphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine;3-(trifluoromethyl)benzamide;1-[3-(trifluoromethyl)phenyl]ethanone
CID 161792599
N-(3-methylbenzyl)-6-(2-nitro-5-(piperidin-1-yl)phenyl)pyrimidin-4-amine
CID 66587755
6-(4-chloro-3-nitrophenyl)-2-methyl-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 156789390
6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 157096412
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;bis(4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine);2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157528441
N-benzyl-2-(4-methylpiperazin-1-yl)-5-nitropyridin-4-amine;4-N-benzyl-6-(4-methylpiperazin-1-yl)pyridine-3,4-diamine;2,4-dichloro-5-nitropyridine;1-methylpiperazine;phenylmethanamine
CID 157675726
6-chloro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 157741843
4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;2,4-dichloroquinoline;2-methyl-1-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 157908483
N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline
CID 158474024
4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 158555940
tris(4-N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine);N-tert-butylpiperidin-4-amine;4-N-(4-chloroquinolin-2-yl)-2-methyl-1-N-pyrimidin-2-ylbenzene-1,4-diamine
CID 158904075

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine (CID 158552093) is 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3N)ncn2)c1.Cc1cccc(CNc2cc(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])ncn2)c1.O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1.
What is the InChIKey of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is HPVQUUFTDJROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C23H27N5.C15H15ClN4O2/c1-17-6-5-7-18(12-17)15-24-23-14-21(25-16-26-23)20-13-19(8-9-22(20)28(29)30)27-10-3-2-4-11-27;1-17-6-5-7-18(12-17)15-25-23-14-22(26-16-27-23)20-13-19(8-9-21(20)24)28-10-3-2-4-11-28;16-15-9-13(17-10-18-15)12-8-11(4-5-14(12)20(21)22)19-6-2-1-3-7-19/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,24,25,26);5-9,12-14,16H,2-4,10-11,15,24H2,1H3,(H,25,26,27);4-5,8-10H,1-3,6-7H2.
What are the key properties of 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine?
6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 1095.75 g/mol, XLogP of 13.29, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-piperidin-1-ylphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine;4-chloro-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidine;N-[(3-methylphenyl)methyl]-6-(2-nitro-5-piperidin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 158552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).