4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine

C18H17FN6 — CID 143557319

IUPAC4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2ccc(F)c(C)c2)c1N
InChIInChI=1S/C18H17FN6/c1-10-6-11(2-3-15(10)19)14-8-13(7-12(9-20)17(14)21)24-16-4-5-23-18(22)25-16/h2-9,20H,21H2,1H3,(H3,22,23,24,25)/b20-9+
InChIKeyCLHGNOCVARKZNS-AWQFTUOYSA-N
MW336.37 g/mol
LogP3.50
Rot. Bonds4

About 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine

4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine (PubChem CID 143557319) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine
PubChem CID143557319
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2ccc(F)c(C)c2)c1N
InChIInChI=1S/C18H17FN6/c1-10-6-11(2-3-15(10)19)14-8-13(7-12(9-20)17(14)21)24-16-4-5-23-18(22)25-16/h2-9,20H,21H2,1H3,(H3,22,23,24,25)/b20-9+
InChIKeyCLHGNOCVARKZNS-AWQFTUOYSA-N
XLogP3.50
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
CID 143557640
4-N-[3-[3-(aminomethyl)phenyl]-5-methanimidoyl-4-(methylamino)phenyl]pyrimidine-2,4-diamine
CID 89329417
4-N-[4-amino-3-[3-(dimethylamino)prop-1-ynyl]-5-methanimidoylphenyl]pyrimidine-2,4-diamine
CID 143557614
5-(4-amino-3-methanimidoylphenyl)-6-(4-fluoro-3-methylphenyl)pyridin-3-amine
CID 123477606
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
2-amino-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)-3-methanimidoylbenzamide
CID 167217299
4-N-(4-fluoro-2,6-dimethylphenyl)pyrimidine-2,4-diamine
CID 72708993
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-(5-methoxy-1H-indol-2-yl)phenyl]methylideneazanium
CID 143557604
2-chloro-N-(4-fluoro-3-methylphenyl)pyrimidin-4-amine
CID 59828373
4-[4-(4-fluoro-3-methylphenyl)-2-[(E)-3-imino-1-methoxyprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
CID 143255018

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine (CID 143557319) is 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine is [H]/N=C/c1cc(Nc2ccnc(N)n2)cc(-c2ccc(F)c(C)c2)c1N.
What is the InChIKey of 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
The InChIKey is CLHGNOCVARKZNS-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17FN6/c1-10-6-11(2-3-15(10)19)14-8-13(7-12(9-20)17(14)21)24-16-4-5-23-18(22)25-16/h2-9,20H,21H2,1H3,(H3,22,23,24,25)/b20-9+.
What are the key properties of 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine?
4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine has a molecular weight of 336.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-amino-3-(4-fluoro-3-methylphenyl)-5-methanimidoylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143557319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).