5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C17H19Cl2N6OP — CID 149045331

IUPAC5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(CCCl)c2)ncc1Cl
InChIInChI=1S/C17H19Cl2N6OP/c1-27(2,26)15-6-4-3-5-14(15)23-16-13(19)10-20-17(24-16)22-12-9-21-25(11-12)8-7-18/h3-6,9-11H,7-8H2,1-2H3,(H2,20,22,23,24)
InChIKeyQIKASSPXFKRNPU-UHFFFAOYSA-N
MW425.26 g/mol
LogP4.30
Rot. Bonds7

About 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 149045331) has the molecular formula C17H19Cl2N6OP and a molecular weight of 425.26 g/mol. Its IUPAC name is 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID149045331
Molecular FormulaC17H19Cl2N6OP
Molecular Weight425.26 g/mol
Exact Mass424.07
IUPAC Name5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(CCCl)c2)ncc1Cl
InChIInChI=1S/C17H19Cl2N6OP/c1-27(2,26)15-6-4-3-5-14(15)23-16-13(19)10-20-17(24-16)22-12-9-21-25(11-12)8-7-18/h3-6,9-11H,7-8H2,1-2H3,(H2,20,22,23,24)
InChIKeyQIKASSPXFKRNPU-UHFFFAOYSA-N
XLogP4.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 157328006
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
5-chloro-2-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501687
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
4-N-benzyl-5-chloro-2-N-[1-(2-fluoroethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118155239
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 147777660

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 149045331) is 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(CCCl)c2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QIKASSPXFKRNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N6OP/c1-27(2,26)15-6-4-3-5-14(15)23-16-13(19)10-20-17(24-16)22-12-9-21-25(11-12)8-7-18/h3-6,9-11H,7-8H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 425.26 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 149045331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).