5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene

C25H26FN5O — CID 143794224

IUPAC5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene
SMILESCCc1cccc(F)c1.Cc1ccc(Nc2cc(Nc3cccc(N)c3)ncn2)cc1O
InChIInChI=1S/C17H17N5O.C8H9F/c1-11-5-6-14(8-15(11)23)22-17-9-16(19-10-20-17)21-13-4-2-3-12(18)7-13;1-2-7-4-3-5-8(9)6-7/h2-10,23H,18H2,1H3,(H2,19,20,21,22);3-6H,2H2,1H3
InChIKeyQBMIROAUHSAIBW-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.95
Rot. Bonds5

About 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene

5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene (PubChem CID 143794224) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene.

Molecular Properties

Compound Name5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene
PubChem CID143794224
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene
SMILESCCc1cccc(F)c1.Cc1ccc(Nc2cc(Nc3cccc(N)c3)ncn2)cc1O
InChIInChI=1S/C17H17N5O.C8H9F/c1-11-5-6-14(8-15(11)23)22-17-9-16(19-10-20-17)21-13-4-2-3-12(18)7-13;1-2-7-4-3-5-8(9)6-7/h2-10,23H,18H2,1H3,(H2,19,20,21,22);3-6H,2H2,1H3
InChIKeyQBMIROAUHSAIBW-UHFFFAOYSA-N
XLogP5.95
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-fluorophenol
CID 143794301
4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80760392
N-[3-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865411
4-N-(3,4-dimethylphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865231
N-(4-ethylphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928200
2-N-(3-ethylphenyl)pyridine-2,5-diamine
CID 20714461
4-N-(2,6-difluorophenyl)-6-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112865260
4-N-(3,4-dimethylphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544240
1-N-(3-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43165595
2-N-(3-ethylphenyl)-4-methylpyridine-2,3-diamine
CID 20714444
6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 69087263
3-N-(5-bromo-4-methyl-2-pyridinyl)benzene-1,3-diamine
CID 114869099

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene?
The IUPAC name of 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene (CID 143794224) is 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene.
What is the SMILES notation for 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene?
The canonical SMILES for 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene is CCc1cccc(F)c1.Cc1ccc(Nc2cc(Nc3cccc(N)c3)ncn2)cc1O.
What is the InChIKey of 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene?
The InChIKey is QBMIROAUHSAIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C8H9F/c1-11-5-6-14(8-15(11)23)22-17-9-16(19-10-20-17)21-13-4-2-3-12(18)7-13;1-2-7-4-3-5-8(9)6-7/h2-10,23H,18H2,1H3,(H2,19,20,21,22);3-6H,2H2,1H3.
What are the key properties of 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene?
5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene has a molecular weight of 431.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-aminoanilino)pyrimidin-4-yl]amino]-2-methylphenol;1-ethyl-3-fluorobenzene is sourced from PubChem (CID 143794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).