3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine

C19H18FN5O — CID 90178171

IUPAC3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
SMILESCOc1ccc(N2CC(F)=CN=C2n2c(C)nc3ccc(N)cc32)cc1
InChIInChI=1S/C19H18FN5O/c1-12-23-17-8-3-14(21)9-18(17)25(12)19-22-10-13(20)11-24(19)15-4-6-16(26-2)7-5-15/h3-10H,11,21H2,1-2H3
InChIKeyAYROKJUMMXBYGU-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.47
Rot. Bonds2

About 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine

3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine (PubChem CID 90178171) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
PubChem CID90178171
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
SMILESCOc1ccc(N2CC(F)=CN=C2n2c(C)nc3ccc(N)cc32)cc1
InChIInChI=1S/C19H18FN5O/c1-12-23-17-8-3-14(21)9-18(17)25(12)19-22-10-13(20)11-24(19)15-4-6-16(26-2)7-5-15/h3-10H,11,21H2,1-2H3
InChIKeyAYROKJUMMXBYGU-UHFFFAOYSA-N
XLogP3.47
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine?
The IUPAC name of 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine (CID 90178171) is 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine.
What is the SMILES notation for 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine?
The canonical SMILES for 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine is COc1ccc(N2CC(F)=CN=C2n2c(C)nc3ccc(N)cc32)cc1.
What is the InChIKey of 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine?
The InChIKey is AYROKJUMMXBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12-23-17-8-3-14(21)9-18(17)25(12)19-22-10-13(20)11-24(19)15-4-6-16(26-2)7-5-15/h3-10H,11,21H2,1-2H3.
What are the key properties of 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine?
3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine has a molecular weight of 351.39 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine is sourced from PubChem (CID 90178171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).