N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine

C30H28ClN5O — CID 164612695

IUPACN-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C30H28ClN5O/c1-20-4-6-21(7-5-20)27-19-28(22-8-11-24(37-2)12-9-22)36-30(35-27)34-16-3-15-32-26-14-17-33-29-18-23(31)10-13-25(26)29/h4-14,17-19H,3,15-16H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyYUFQLYFVOXELEE-UHFFFAOYSA-N
MW510.04 g/mol
LogP7.24
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 164612695) has the molecular formula C30H28ClN5O and a molecular weight of 510.04 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID164612695
Molecular FormulaC30H28ClN5O
Molecular Weight510.04 g/mol
Exact Mass509.20
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C30H28ClN5O/c1-20-4-6-21(7-5-20)27-19-28(22-8-11-24(37-2)12-9-22)36-30(35-27)34-16-3-15-32-26-14-17-33-29-18-23(31)10-13-25(26)29/h4-14,17-19H,3,15-16H2,1-2H3,(H,32,33)(H,34,35,36)
InChIKeyYUFQLYFVOXELEE-UHFFFAOYSA-N
XLogP7.24
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine 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-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine (CID 164612695) is N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is YUFQLYFVOXELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O/c1-20-4-6-21(7-5-20)27-19-28(22-8-11-24(37-2)12-9-22)36-30(35-27)34-16-3-15-32-26-14-17-33-29-18-23(31)10-13-25(26)29/h4-14,17-19H,3,15-16H2,1-2H3,(H,32,33)(H,34,35,36).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 510.04 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 164612695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).