6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine

C26H32ClN5O — CID 143103269

IUPAC6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(Nc2ccc(C(C)(C)C)cc2)nc(COCC(C)C)nc1Nc1ccccc1Cl
InChIInChI=1S/C26H32ClN5O/c1-17(2)15-33-16-23-31-24(29-19-12-10-18(11-13-19)26(3,4)5)20(14-28)25(32-23)30-22-9-7-6-8-21(22)27/h6-14,17,28H,15-16H2,1-5H3,(H2,29,30,31,32)/b28-14+
InChIKeyNLIKKXNGHPRRQL-CCVNUDIWSA-N
MW466.03 g/mol
LogP7.08
Rot. Bonds9

About 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine

6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine (PubChem CID 143103269) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine
PubChem CID143103269
Molecular FormulaC26H32ClN5O
Molecular Weight466.03 g/mol
Exact Mass465.23
IUPAC Name6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(Nc2ccc(C(C)(C)C)cc2)nc(COCC(C)C)nc1Nc1ccccc1Cl
InChIInChI=1S/C26H32ClN5O/c1-17(2)15-33-16-23-31-24(29-19-12-10-18(11-13-19)26(3,4)5)20(14-28)25(32-23)30-22-9-7-6-8-21(22)27/h6-14,17,28H,15-16H2,1-5H3,(H2,29,30,31,32)/b28-14+
InChIKeyNLIKKXNGHPRRQL-CCVNUDIWSA-N
XLogP7.08
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-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 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine (CID 143103269) is 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine is [H]/N=C/c1c(Nc2ccc(C(C)(C)C)cc2)nc(COCC(C)C)nc1Nc1ccccc1Cl.
What is the InChIKey of 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine?
The InChIKey is NLIKKXNGHPRRQL-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-17(2)15-33-16-23-31-24(29-19-12-10-18(11-13-19)26(3,4)5)20(14-28)25(32-23)30-22-9-7-6-8-21(22)27/h6-14,17,28H,15-16H2,1-5H3,(H2,29,30,31,32)/b28-14+.
What are the key properties of 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine?
6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine has a molecular weight of 466.03 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-tert-butylphenyl)-4-N-(2-chlorophenyl)-5-methanimidoyl-2-(2-methylpropoxymethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 143103269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).