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

C18H16F2N5O2P — CID 175584774

IUPAC4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C18H16F2N5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-13(20)10-21-18(24-17)22-11-7-8-12(19)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyMYYNVJNTIHTVSS-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.52
Rot. Bonds6

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

4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 175584774) has the molecular formula C18H16F2N5O2P and a molecular weight of 403.33 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID175584774
Molecular FormulaC18H16F2N5O2P
Molecular Weight403.33 g/mol
Exact Mass403.10
IUPAC Name4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
SMILESCP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F
InChIInChI=1S/C18H16F2N5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-13(20)10-21-18(24-17)22-11-7-8-12(19)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24)
InChIKeyMYYNVJNTIHTVSS-UHFFFAOYSA-N
XLogP4.52
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.52
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'}

Analyze 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175186270
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
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(1H-indol-6-yl)pyrimidine-2,4-diamine
CID 175544803
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
5-fluoro-2-N-(2-methoxy-5-nitrophenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 71014659
5-fluoro-2-(4-methoxyanilino)-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 66953456
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine (CID 175584774) is 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine is CP(C)c1ccccc1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)ncc1F.
What is the InChIKey of 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is MYYNVJNTIHTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N5O2P/c1-28(2)16-6-4-3-5-14(16)23-17-13(20)10-21-18(24-17)22-11-7-8-12(19)15(9-11)25(26)27/h3-10H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 403.33 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphanylphenyl)-5-fluoro-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175584774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).