2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline

C17H18FN3O — CID 82252187

IUPAC2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
SMILESCOc1ccc(Nc2ccc(C3=NCCCN3)cc2F)cc1
InChIInChI=1S/C17H18FN3O/c1-22-14-6-4-13(5-7-14)21-16-8-3-12(11-15(16)18)17-19-9-2-10-20-17/h3-8,11,21H,2,9-10H2,1H3,(H,19,20)
InChIKeyPBVVPCJDZLGQSF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.32
Rot. Bonds4

About 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline

2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline (PubChem CID 82252187) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
PubChem CID82252187
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
SMILESCOc1ccc(Nc2ccc(C3=NCCCN3)cc2F)cc1
InChIInChI=1S/C17H18FN3O/c1-22-14-6-4-13(5-7-14)21-16-8-3-12(11-15(16)18)17-19-9-2-10-20-17/h3-8,11,21H,2,9-10H2,1H3,(H,19,20)
InChIKeyPBVVPCJDZLGQSF-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-3-fluoro-N-(4-methoxyphenyl)aniline
CID 82249804
N-(2-fluoro-4-methoxyphenyl)naphthalen-2-amine
CID 82536277
4-(aminomethyl)-2-fluoro-N-(4-methoxyphenyl)aniline
CID 82295213
2-[4-(3-bromophenoxy)-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252902
2-(4-ethoxy-3-methoxyphenyl)-1,4,5,6-tetrahydropyrimidine
CID 82243218
2-[2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239954
2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid
CID 82244971
2-(3-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 3771231
3-(4,5-dihydro-1H-imidazol-2-yl)-N-(4-fluorophenyl)aniline
CID 175534747
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
CID 101477525
2-(2-fluoro-6-methoxyphenyl)-1,4,5,6-tetrahydropyrimidine
CID 82241523
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 82240501

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The IUPAC name of 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline (CID 82252187) is 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline.
What is the SMILES notation for 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The canonical SMILES for 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline is COc1ccc(Nc2ccc(C3=NCCCN3)cc2F)cc1.
What is the InChIKey of 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The InChIKey is PBVVPCJDZLGQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-22-14-6-4-13(5-7-14)21-16-8-3-12(11-15(16)18)17-19-9-2-10-20-17/h3-8,11,21H,2,9-10H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline has a molecular weight of 299.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline is sourced from PubChem (CID 82252187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).