5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine

C18H16ClFN5O2P — CID 175186270

IUPAC5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C18H16ClFN5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-12(19)10-21-18(24-17)22-11-7-8-13(20)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyIOQKJVYEOULBBF-UHFFFAOYSA-N
MW419.78 g/mol
LogP5.03
Rot. Bonds6

About 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 175186270) has the molecular formula C18H16ClFN5O2P and a molecular weight of 419.78 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID175186270
Molecular FormulaC18H16ClFN5O2P
Molecular Weight419.78 g/mol
Exact Mass419.07
IUPAC Name5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C18H16ClFN5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-12(19)10-21-18(24-17)22-11-7-8-13(20)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyIOQKJVYEOULBBF-UHFFFAOYSA-N
XLogP5.03
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.78
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175584774
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(1H-indol-6-yl)pyrimidine-2,4-diamine
CID 175544803
2-N-(1,3-benzothiazol-2-yl)-5-chloro-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 164853179
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 164853154
5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 155005303
5-chloro-2-N-(2,5-dimethylindazol-6-yl)-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 175899134
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 164820911
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
5-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-phenylpyrimidine-2,4-diamine
CID 156768854
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methylindazol-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175899030

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine (CID 175186270) is 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine is CP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is IOQKJVYEOULBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-12(19)10-21-18(24-17)22-11-7-8-13(20)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 419.78 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175186270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).