(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

C20H28FN3O — CID 135390126

IUPAC(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(C)C)n2)cc1F
InChIInChI=1S/C20H28FN3O/c1-13(2)11-20(5,22)12-25-18-7-6-15(10-16(18)21)17-8-9-23-19(24-17)14(3)4/h6-10,13-14H,11-12,22H2,1-5H3/t20-/m0/s1
InChIKeySOVPNJLVDSVFLN-FQEVSTJZSA-N
MW345.46 g/mol
LogP4.55
Rot. Bonds7

About (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135390126) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135390126
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(C)C)n2)cc1F
InChIInChI=1S/C20H28FN3O/c1-13(2)11-20(5,22)12-25-18-7-6-15(10-16(18)21)17-8-9-23-19(24-17)14(3)4/h6-10,13-14H,11-12,22H2,1-5H3/t20-/m0/s1
InChIKeySOVPNJLVDSVFLN-FQEVSTJZSA-N
XLogP4.55
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135390126) is (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(C)C)n2)cc1F.
What is the InChIKey of (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is SOVPNJLVDSVFLN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-13(2)11-20(5,22)12-25-18-7-6-15(10-16(18)21)17-8-9-23-19(24-17)14(3)4/h6-10,13-14H,11-12,22H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 345.46 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135390126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).