5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-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-fluoro-3-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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (PubChem CID 166872181) has the molecular formula C24H27ClFN4OP and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
PubChem CID	166872181
Molecular Formula	C24H27ClFN4OP
Molecular Weight	472.93 g/mol
Exact Mass	472.16
IUPAC Name	5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
SMILES	Cc1c(F)ccc(Nc2nc(Nc3ccc4c(c3)CCCCC4)ncc2Cl)c1P(C)(C)=O
InChI	InChI=1S/C24H27ClFN4OP/c1-15-20(26)11-12-21(22(15)32(2,3)31)29-23-19(25)14-27-24(30-23)28-18-10-9-16-7-5-4-6-8-17(16)13-18/h9-14H,4-8H2,1-3H3,(H2,27,28,29,30)
InChIKey	VUGXXZPYUMVCRI-UHFFFAOYSA-N
XLogP	6.58
TPSA	66.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	6.58
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-fluoro-3-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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine (CID 166872181) is 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-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-fluoro-3-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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is Cc1c(F)ccc(Nc2nc(Nc3ccc4c(c3)CCCCC4)ncc2Cl)c1P(C)(C)=O.

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

The InChIKey is VUGXXZPYUMVCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN4OP/c1-15-20(26)11-12-21(22(15)32(2,3)31)29-23-19(25)14-27-24(30-23)28-18-10-9-16-7-5-4-6-8-17(16)13-18/h9-14H,4-8H2,1-3H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine has a molecular weight of 472.93 g/mol, XLogP of 6.58, 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-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166872181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).