N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C74H76ClN19O4 — CID 159971263

IUPACN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O.C16H13N5O2.C16H15N5.C13H17ClN2O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3
InChIKeyOEOOCUJXFQAHGL-UHFFFAOYSA-N
MW1331.00 g/mol
LogP13.07
Rot. Bonds17

About N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 159971263) has the molecular formula C74H76ClN19O4 and a molecular weight of 1331.00 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID159971263
Molecular FormulaC74H76ClN19O4
Molecular Weight1331.00 g/mol
Exact Mass1329.60
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O.C16H13N5O2.C16H15N5.C13H17ClN2O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3
InChIKeyOEOOCUJXFQAHGL-UHFFFAOYSA-N
XLogP13.07
TPSA280.39 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.00
LogP ≤ 513.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 159971263) is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is OEOOCUJXFQAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C16H13N5O2.C16H15N5.C13H17ClN2O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21);2-5H,6-10H2,1H3.
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 1331.00 g/mol, XLogP of 13.07, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 159971263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).