2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one

C16H17ClN2O2 — CID 86153664

IUPAC2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
SMILESCCCCC(Oc1ccc(Cl)cc1)C(=O)c1cncnc1
InChIInChI=1S/C16H17ClN2O2/c1-2-3-4-15(16(20)12-9-18-11-19-10-12)21-14-7-5-13(17)6-8-14/h5-11,15H,2-4H2,1H3
InChIKeyBDQYRDPCCSHWIM-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.95
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one

2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one (PubChem CID 86153664) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
PubChem CID86153664
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
SMILESCCCCC(Oc1ccc(Cl)cc1)C(=O)c1cncnc1
InChIInChI=1S/C16H17ClN2O2/c1-2-3-4-15(16(20)12-9-18-11-19-10-12)21-14-7-5-13(17)6-8-14/h5-11,15H,2-4H2,1H3
InChIKeyBDQYRDPCCSHWIM-UHFFFAOYSA-N
XLogP3.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-pyridin-3-ylhexan-1-one
CID 19817135
2-(4-chlorophenoxy)-1-pyrazin-2-ylhexan-1-one
CID 86153581
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
2-(4-aminophenoxy)-1-(4-chlorophenyl)pentan-1-one
CID 46307731
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
2-[4-(difluoromethoxy)phenoxy]-1-pyridin-3-ylpentan-1-one
CID 86157460
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one
CID 86157446
2-propyl-1-pyrimidin-5-ylpentan-1-one
CID 114965876
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
CID 86153931
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one (CID 86153664) is 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one is CCCCC(Oc1ccc(Cl)cc1)C(=O)c1cncnc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one?
The InChIKey is BDQYRDPCCSHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-3-4-15(16(20)12-9-18-11-19-10-12)21-14-7-5-13(17)6-8-14/h5-11,15H,2-4H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one?
2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one has a molecular weight of 304.78 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one is sourced from PubChem (CID 86153664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).