2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C18H25ClN5OP — CID 175559410

IUPAC2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C18H25ClN5OP/c1-26(2,25)16-6-4-3-5-15(16)23-17-14(19)11-21-18(24-17)22-13-9-7-12(20)8-10-13/h3-6,11-13H,7-10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyWCKLAHADLOKOLH-UHFFFAOYSA-N
MW393.86 g/mol
LogP3.80
Rot. Bonds5

About 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 175559410) has the molecular formula C18H25ClN5OP and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID175559410
Molecular FormulaC18H25ClN5OP
Molecular Weight393.86 g/mol
Exact Mass393.15
IUPAC Name2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C18H25ClN5OP/c1-26(2,25)16-6-4-3-5-15(16)23-17-14(19)11-21-18(24-17)22-13-9-7-12(20)8-10-13/h3-6,11-13H,7-10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyWCKLAHADLOKOLH-UHFFFAOYSA-N
XLogP3.80
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 175559410) is 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(NC2CCC(N)CC2)ncc1Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WCKLAHADLOKOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN5OP/c1-26(2,25)16-6-4-3-5-15(16)23-17-14(19)11-21-18(24-17)22-13-9-7-12(20)8-10-13/h3-6,11-13H,7-10,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 393.86 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).