5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine

C17H21F2N3O — CID 146208149

IUPAC5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine
SMILESCc1nccc(-c2ccc(OCC(C)CC(C)N)c(F)c2F)n1
InChIInChI=1S/C17H21F2N3O/c1-10(8-11(2)20)9-23-15-5-4-13(16(18)17(15)19)14-6-7-21-12(3)22-14/h4-7,10-11H,8-9,20H2,1-3H3
InChIKeyRDSQRRLVYLDNST-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.48
Rot. Bonds6

About 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine

5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine (PubChem CID 146208149) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine
PubChem CID146208149
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine
SMILESCc1nccc(-c2ccc(OCC(C)CC(C)N)c(F)c2F)n1
InChIInChI=1S/C17H21F2N3O/c1-10(8-11(2)20)9-23-15-5-4-13(16(18)17(15)19)14-6-7-21-12(3)22-14/h4-7,10-11H,8-9,20H2,1-3H3
InChIKeyRDSQRRLVYLDNST-UHFFFAOYSA-N
XLogP3.48
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Zotiraciclib
CID 16739650
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-(4-Butoxyphenyl)pyrimidin-5-amine
CID 604596
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
Methyl 2-{4-[4-(4-fluorophenyl)-2-pyrimidinyl]phenoxy}propanoate
CID 2767784

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine?
The IUPAC name of 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine (CID 146208149) is 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine.
What is the SMILES notation for 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine?
The canonical SMILES for 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine is Cc1nccc(-c2ccc(OCC(C)CC(C)N)c(F)c2F)n1.
What is the InChIKey of 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine?
The InChIKey is RDSQRRLVYLDNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-10(8-11(2)20)9-23-15-5-4-13(16(18)17(15)19)14-6-7-21-12(3)22-14/h4-7,10-11H,8-9,20H2,1-3H3.
What are the key properties of 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine?
5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine has a molecular weight of 321.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-4-methylpentan-2-amine is sourced from PubChem (CID 146208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).