N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine

C75H61ClN16O13 — CID 160549564

IUPACN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1[N+](=O)[O-].COc1cccc(Nc2nccc(-c3ccc(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C23H18N4O3.C18H16N4O4.C17H13ClN4O3.C17H14N4O3/c1-30-22-11-10-18(15-21(22)27(28)29)20-12-13-24-23(26-20)25-19-9-5-8-17(14-19)16-6-3-2-4-7-16;1-25-14-5-3-4-13(11-14)20-18-19-9-8-15(21-18)12-6-7-17(26-2)16(10-12)22(23)24;1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13;1-24-16-8-7-12(11-15(16)21(22)23)14-9-10-18-17(20-14)19-13-5-3-2-4-6-13/h2-15H,1H3,(H,24,25,26);3-11H,1-2H3,(H,19,20,21);2-10H,1H3,(H,19,20,21);2-11H,1H3,(H,18,19,20)
InChIKeyQXWMQQFQJVLTDZ-UHFFFAOYSA-N
MW1429.86 g/mol
LogP17.55
Rot. Bonds22

About N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine

N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine (PubChem CID 160549564) has the molecular formula C75H61ClN16O13 and a molecular weight of 1429.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine
PubChem CID160549564
Molecular FormulaC75H61ClN16O13
Molecular Weight1429.86 g/mol
Exact Mass1428.43
IUPAC NameN-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1[N+](=O)[O-].COc1cccc(Nc2nccc(-c3ccc(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C23H18N4O3.C18H16N4O4.C17H13ClN4O3.C17H14N4O3/c1-30-22-11-10-18(15-21(22)27(28)29)20-12-13-24-23(26-20)25-19-9-5-8-17(14-19)16-6-3-2-4-7-16;1-25-14-5-3-4-13(11-14)20-18-19-9-8-15(21-18)12-6-7-17(26-2)16(10-12)22(23)24;1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13;1-24-16-8-7-12(11-15(16)21(22)23)14-9-10-18-17(20-14)19-13-5-3-2-4-6-13/h2-15H,1H3,(H,24,25,26);3-11H,1-2H3,(H,19,20,21);2-10H,1H3,(H,19,20,21);2-11H,1H3,(H,18,19,20)
InChIKeyQXWMQQFQJVLTDZ-UHFFFAOYSA-N
XLogP17.55
TPSA369.95 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.86
LogP ≤ 517.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine (CID 160549564) is N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3cccc(Cl)c3)n2)cc1[N+](=O)[O-].COc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1[N+](=O)[O-].COc1cccc(Nc2nccc(-c3ccc(OC)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine?
The InChIKey is QXWMQQFQJVLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3.C18H16N4O4.C17H13ClN4O3.C17H14N4O3/c1-30-22-11-10-18(15-21(22)27(28)29)20-12-13-24-23(26-20)25-19-9-5-8-17(14-19)16-6-3-2-4-7-16;1-25-14-5-3-4-13(11-14)20-18-19-9-8-15(21-18)12-6-7-17(26-2)16(10-12)22(23)24;1-25-16-6-5-11(9-15(16)22(23)24)14-7-8-19-17(21-14)20-13-4-2-3-12(18)10-13;1-24-16-8-7-12(11-15(16)21(22)23)14-9-10-18-17(20-14)19-13-5-3-2-4-6-13/h2-15H,1H3,(H,24,25,26);3-11H,1-2H3,(H,19,20,21);2-10H,1H3,(H,19,20,21);2-11H,1H3,(H,18,19,20).
What are the key properties of N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine?
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine has a molecular weight of 1429.86 g/mol, XLogP of 17.55, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-methoxyphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-(3-phenylphenyl)pyrimidin-2-amine;4-(4-methoxy-3-nitrophenyl)-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 160549564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).