2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine

C13H16Cl2N3OP — CID 130391583

IUPAC2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine
SMILESCN1C=C(Cl)C(Nc2ccccc2P(C)(C)=O)=NC1Cl
InChIInChI=1S/C13H16Cl2N3OP/c1-18-8-9(14)12(17-13(18)15)16-10-6-4-5-7-11(10)20(2,3)19/h4-8,13H,1-3H3,(H,16,17)
InChIKeyGKMRRSWBXARIFL-UHFFFAOYSA-N
MW332.17 g/mol
LogP3.29
Rot. Bonds2

About 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine

2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine (PubChem CID 130391583) has the molecular formula C13H16Cl2N3OP and a molecular weight of 332.17 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine
PubChem CID130391583
Molecular FormulaC13H16Cl2N3OP
Molecular Weight332.17 g/mol
Exact Mass331.04
IUPAC Name2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine
SMILESCN1C=C(Cl)C(Nc2ccccc2P(C)(C)=O)=NC1Cl
InChIInChI=1S/C13H16Cl2N3OP/c1-18-8-9(14)12(17-13(18)15)16-10-6-4-5-7-11(10)20(2,3)19/h4-8,13H,1-3H3,(H,16,17)
InChIKeyGKMRRSWBXARIFL-UHFFFAOYSA-N
XLogP3.29
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
4-chloro-N-(2-dimethylphosphorylphenyl)-1,3,5-triazin-2-amine
CID 118147702
6-chloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine
CID 145311319
2-dimethylphosphoryl-N-methylaniline
CID 130370535
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006703
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
5-chloro-2-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501687
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 174055286

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine (CID 130391583) is 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine is CN1C=C(Cl)C(Nc2ccccc2P(C)(C)=O)=NC1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine?
The InChIKey is GKMRRSWBXARIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N3OP/c1-18-8-9(14)12(17-13(18)15)16-10-6-4-5-7-11(10)20(2,3)19/h4-8,13H,1-3H3,(H,16,17).
What are the key properties of 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine?
2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine has a molecular weight of 332.17 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-dimethylphosphorylphenyl)-1-methyl-2H-pyrimidin-4-amine is sourced from PubChem (CID 130391583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).