5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

About 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872930) has the molecular formula C24H28ClN4OP and a molecular weight of 454.94 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
PubChem CID	166872930
Molecular Formula	C24H28ClN4OP
Molecular Weight	454.94 g/mol
Exact Mass	454.17
IUPAC Name	5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
SMILES	Cc1ccc(Nc2nc(Nc3ccc4c(c3)CCCCC4)ncc2Cl)c(P(C)(C)=O)c1
InChI	InChI=1S/C24H28ClN4OP/c1-16-9-12-21(22(13-16)31(2,3)30)28-23-20(25)15-26-24(29-23)27-19-11-10-17-7-5-4-6-8-18(17)14-19/h9-15H,4-8H2,1-3H3,(H2,26,27,28,29)
InChIKey	MQSFUPSPEGJFEX-UHFFFAOYSA-N
XLogP	6.44
TPSA	66.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872930) is 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nc(Nc3ccc4c(c3)CCCCC4)ncc2Cl)c(P(C)(C)=O)c1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

The InChIKey is MQSFUPSPEGJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN4OP/c1-16-9-12-21(22(13-16)31(2,3)30)28-23-20(25)15-26-24(29-23)27-19-11-10-17-7-5-4-6-8-18(17)14-19/h9-15H,4-8H2,1-3H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 454.94 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).