N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine

C21H23FN4O — CID 173253406

IUPACN-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine
SMILESFc1ccc(NCc2ccc(OCCCCNc3ncccn3)cc2)cc1
InChIInChI=1S/C21H23FN4O/c22-18-6-8-19(9-7-18)26-16-17-4-10-20(11-5-17)27-15-2-1-12-23-21-24-13-3-14-25-21/h3-11,13-14,26H,1-2,12,15-16H2,(H,23,24,25)
InChIKeyOEQDNOYGURYZAD-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.50
Rot. Bonds10

About N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine

N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine (PubChem CID 173253406) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine
PubChem CID173253406
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC NameN-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine
SMILESFc1ccc(NCc2ccc(OCCCCNc3ncccn3)cc2)cc1
InChIInChI=1S/C21H23FN4O/c22-18-6-8-19(9-7-18)26-16-17-4-10-20(11-5-17)27-15-2-1-12-23-21-24-13-3-14-25-21/h3-11,13-14,26H,1-2,12,15-16H2,(H,23,24,25)
InChIKeyOEQDNOYGURYZAD-UHFFFAOYSA-N
XLogP4.50
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
4-[2-(dimethylamino)ethoxy]-N-[(4-fluorophenyl)methyl]aniline
CID 60942297
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-(2-cyclohexylethoxy)-N-[(4-fluorophenyl)methyl]aniline
CID 54801973
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
N-[(4-butoxyphenyl)methyl]-4-iodoaniline
CID 28975640
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine?
The IUPAC name of N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine (CID 173253406) is N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine is Fc1ccc(NCc2ccc(OCCCCNc3ncccn3)cc2)cc1.
What is the InChIKey of N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine?
The InChIKey is OEQDNOYGURYZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-18-6-8-19(9-7-18)26-16-17-4-10-20(11-5-17)27-15-2-1-12-23-21-24-13-3-14-25-21/h3-11,13-14,26H,1-2,12,15-16H2,(H,23,24,25).
What are the key properties of N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine?
N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine has a molecular weight of 366.44 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-fluoroanilino)methyl]phenoxy]butyl]pyrimidin-2-amine is sourced from PubChem (CID 173253406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).