6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine

C18H24FN3O — CID 167835773

IUPAC6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCCCCCCOc1cc(C)ccc1CNc1cc(F)ncn1
InChIInChI=1S/C18H24FN3O/c1-3-4-5-6-9-23-16-10-14(2)7-8-15(16)12-20-18-11-17(19)21-13-22-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,20,21,22)
InChIKeyFPBPHXIIIRWCHB-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.50
Rot. Bonds9

About 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine

6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine (PubChem CID 167835773) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine
PubChem CID167835773
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCCCCCCOc1cc(C)ccc1CNc1cc(F)ncn1
InChIInChI=1S/C18H24FN3O/c1-3-4-5-6-9-23-16-10-14(2)7-8-15(16)12-20-18-11-17(19)21-13-22-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,20,21,22)
InChIKeyFPBPHXIIIRWCHB-UHFFFAOYSA-N
XLogP4.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-N-[(4-methyl-2-pentoxyphenyl)methyl]quinolin-2-amine
CID 166247536
2-N-[(2-hexoxy-4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 166382170
5-fluoro-2-N-[(2-hexoxy-4-methylphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 166382161
7-[(2-hexoxy-4-methylphenyl)methylamino]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 166382150
N-[(2-hexoxy-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166382187
N-[(2-hexoxy-4-methylphenyl)methyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
CID 166382202
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-methyl-2-tetradecoxyphenol
CID 19014152
N-methyl-1-(5-methyl-2-pentoxyphenyl)methanamine
CID 63323494
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine (CID 167835773) is 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine is CCCCCCOc1cc(C)ccc1CNc1cc(F)ncn1.
What is the InChIKey of 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is FPBPHXIIIRWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-3-4-5-6-9-23-16-10-14(2)7-8-15(16)12-20-18-11-17(19)21-13-22-18/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,20,21,22).
What are the key properties of 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine?
6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 317.41 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2-hexoxy-4-methylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 167835773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).