6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine

C21H22FN5O — CID 143258543

IUPAC6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine
SMILES[H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC)c(C)c2)c1NC
InChIInChI=1S/C21H22FN5O/c1-12-11-16(9-10-17(12)28-4)25-21-19(24-3)18(13(2)23)26-20(27-21)14-5-7-15(22)8-6-14/h5-11,23-24H,1-4H3,(H,25,26,27)/b23-13+
InChIKeyOHDNXIBLTSTLOA-YDZHTSKRSA-N
MW379.44 g/mol
LogP4.77
Rot. Bonds6

About 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine

6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine (PubChem CID 143258543) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine
PubChem CID143258543
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine
SMILES[H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC)c(C)c2)c1NC
InChIInChI=1S/C21H22FN5O/c1-12-11-16(9-10-17(12)28-4)25-21-19(24-3)18(13(2)23)26-20(27-21)14-5-7-15(22)8-6-14/h5-11,23-24H,1-4H3,(H,25,26,27)/b23-13+
InChIKeyOHDNXIBLTSTLOA-YDZHTSKRSA-N
XLogP4.77
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-6-ethanimidoyl-5-N-methyl-2-thiophen-2-ylpyrimidine-4,5-diamine
CID 143258508
6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
CID 143258526
2-chloro-4-[[6-ethyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]amino]phenol
CID 143258465
N-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963225
ethane;4-methoxy-N,3-dimethylaniline
CID 142876075
5-bromo-2-(4-methoxy-3-methylphenyl)-N-methylpyrimidin-4-amine
CID 66296448
5-ethyl-4-N-(4-methoxy-3-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80802280
N-(4-methoxy-3-methylphenyl)-4,6-dimethyl-1,3,5-triazin-2-amine
CID 163936403
N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine
CID 11610506
N-(3-fluoro-4-methylphenyl)-2-(4-methoxyphenyl)quinazolin-4-amine
CID 20963104
N-(3,4-dimethylphenyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 22330312
2-(4-methoxy-3-methylphenyl)-N,6-dimethylpyrimidin-4-amine
CID 62190799

Frequently Asked Questions

What is the IUPAC name of 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine (CID 143258543) is 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine is [H]/N=C(\C)c1nc(-c2ccc(F)cc2)nc(Nc2ccc(OC)c(C)c2)c1NC.
What is the InChIKey of 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine?
The InChIKey is OHDNXIBLTSTLOA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-12-11-16(9-10-17(12)28-4)25-21-19(24-3)18(13(2)23)26-20(27-21)14-5-7-15(22)8-6-14/h5-11,23-24H,1-4H3,(H,25,26,27)/b23-13+.
What are the key properties of 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine?
6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine has a molecular weight of 379.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 143258543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).