5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine

C16H22FN3O — CID 71273034

IUPAC5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine
SMILESCC(C)CC1=CC[C@@H](C(C)Oc2ncc(F)c(N)n2)C=C1
InChIInChI=1S/C16H22FN3O/c1-10(2)8-12-4-6-13(7-5-12)11(3)21-16-19-9-14(17)15(18)20-16/h4-6,9-11,13H,7-8H2,1-3H3,(H2,18,19,20)/t11?,13-/m0/s1
InChIKeyIEZBXBDQCOHBHU-YUZLPWPTSA-N
MW291.37 g/mol
LogP3.51
Rot. Bonds5

About 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine

5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine (PubChem CID 71273034) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine
PubChem CID71273034
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine
SMILESCC(C)CC1=CC[C@@H](C(C)Oc2ncc(F)c(N)n2)C=C1
InChIInChI=1S/C16H22FN3O/c1-10(2)8-12-4-6-13(7-5-12)11(3)21-16-19-9-14(17)15(18)20-16/h4-6,9-11,13H,7-8H2,1-3H3,(H2,18,19,20)/t11?,13-/m0/s1
InChIKeyIEZBXBDQCOHBHU-YUZLPWPTSA-N
XLogP3.51
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine (CID 71273034) is 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine is CC(C)CC1=CC[C@@H](C(C)Oc2ncc(F)c(N)n2)C=C1.
What is the InChIKey of 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine?
The InChIKey is IEZBXBDQCOHBHU-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10(2)8-12-4-6-13(7-5-12)11(3)21-16-19-9-14(17)15(18)20-16/h4-6,9-11,13H,7-8H2,1-3H3,(H2,18,19,20)/t11?,13-/m0/s1.
What are the key properties of 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine?
5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine has a molecular weight of 291.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(1R)-4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]ethoxy]pyrimidin-4-amine is sourced from PubChem (CID 71273034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).