2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H32F3N4OP — CID 130296032

IUPAC2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C1CC(C)CC(CCCNc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H32F3N4OP/c1-16-12-17(2)14-18(13-16)6-5-11-28-22-21(24(25,26)27)15-29-23(31-22)30-19-7-9-20(10-8-19)33(3,4)32/h7-10,15,17-18H,1,5-6,11-14H2,2-4H3,(H2,28,29,30,31)
InChIKeyLXLBBORDHLLMPL-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.67
Rot. Bonds8

About 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 130296032) has the molecular formula C24H32F3N4OP and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID130296032
Molecular FormulaC24H32F3N4OP
Molecular Weight480.52 g/mol
Exact Mass480.23
IUPAC Name2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=C1CC(C)CC(CCCNc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)C1
InChIInChI=1S/C24H32F3N4OP/c1-16-12-17(2)14-18(13-16)6-5-11-28-22-21(24(25,26)27)15-29-23(31-22)30-19-7-9-20(10-8-19)33(3,4)32/h7-10,15,17-18H,1,5-6,11-14H2,2-4H3,(H2,28,29,30,31)
InChIKeyLXLBBORDHLLMPL-UHFFFAOYSA-N
XLogP6.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 130296032) is 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=C1CC(C)CC(CCCNc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)C1.
What is the InChIKey of 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LXLBBORDHLLMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N4OP/c1-16-12-17(2)14-18(13-16)6-5-11-28-22-21(24(25,26)27)15-29-23(31-22)30-19-7-9-20(10-8-19)33(3,4)32/h7-10,15,17-18H,1,5-6,11-14H2,2-4H3,(H2,28,29,30,31).
What are the key properties of 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 480.52 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-dimethylphosphorylphenyl)-4-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130296032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).