4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine

C20H23N4O2P — CID 59372570

IUPAC4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccccc2)nc1N(COP(C)(C)=O)c1ccccc1
InChIInChI=1S/C20H23N4O2P/c1-16-14-21-20(22-17-10-6-4-7-11-17)23-19(16)24(15-26-27(2,3)25)18-12-8-5-9-13-18/h4-14H,15H2,1-3H3,(H,21,22,23)
InChIKeyJIFPZZOIUQSVBI-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.18
Rot. Bonds7

About 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine

4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine (PubChem CID 59372570) has the molecular formula C20H23N4O2P and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine
PubChem CID59372570
Molecular FormulaC20H23N4O2P
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccccc2)nc1N(COP(C)(C)=O)c1ccccc1
InChIInChI=1S/C20H23N4O2P/c1-16-14-21-20(22-17-10-6-4-7-11-17)23-19(16)24(15-26-27(2,3)25)18-12-8-5-9-13-18/h4-14H,15H2,1-3H3,(H,21,22,23)
InChIKeyJIFPZZOIUQSVBI-UHFFFAOYSA-N
XLogP5.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine (CID 59372570) is 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccccc2)nc1N(COP(C)(C)=O)c1ccccc1.
What is the InChIKey of 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The InChIKey is JIFPZZOIUQSVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O2P/c1-16-14-21-20(22-17-10-6-4-7-11-17)23-19(16)24(15-26-27(2,3)25)18-12-8-5-9-13-18/h4-14H,15H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine?
4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine has a molecular weight of 382.40 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(dimethylphosphoryloxymethyl)-5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 59372570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).