3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C24H32N2O3 — CID 123151248

IUPAC3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1cc(OC)ccc1C(C)CCOc1nc(C)ncc1C1CCCC(=O)C1
InChIInChI=1S/C24H32N2O3/c1-5-18-14-21(28-4)9-10-22(18)16(2)11-12-29-24-23(15-25-17(3)26-24)19-7-6-8-20(27)13-19/h9-10,14-16,19H,5-8,11-13H2,1-4H3
InChIKeyUKSFNBKTOTWZJV-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.16
Rot. Bonds8

About 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 123151248) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID123151248
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCc1cc(OC)ccc1C(C)CCOc1nc(C)ncc1C1CCCC(=O)C1
InChIInChI=1S/C24H32N2O3/c1-5-18-14-21(28-4)9-10-22(18)16(2)11-12-29-24-23(15-25-17(3)26-24)19-7-6-8-20(27)13-19/h9-10,14-16,19H,5-8,11-13H2,1-4H3
InChIKeyUKSFNBKTOTWZJV-UHFFFAOYSA-N
XLogP5.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
2-[(1S)-5-{3-[4-(pyrimidin-5-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110441
2-[(1S)-5-{3-[4-(2,4-dimethoxypyrimidin-5-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110442
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
(S)-2-(5-(3-((2-(4-ethoxyphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10027920
(S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10367602
(S)-2-(5-(3-((2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10390756
((1S)-5-{3-[[2-(4-ethylphenyl)-5-methyl-4-pyrimidinyl](methyl)amino]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10411897
(S)-2-(5-(3-(methyl(5-methyl-2-phenylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439710
(S)-2-(5-(3-(methyl(5-methyl-2-p-tolylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439711
(S)-2-(5-(3-((2-(4-methoxyphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439712
(S)-2-(5-(3-((2-(4-fluorophenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439715

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 123151248) is 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is CCc1cc(OC)ccc1C(C)CCOc1nc(C)ncc1C1CCCC(=O)C1.
What is the InChIKey of 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is UKSFNBKTOTWZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-18-14-21(28-4)9-10-22(18)16(2)11-12-29-24-23(15-25-17(3)26-24)19-7-6-8-20(27)13-19/h9-10,14-16,19H,5-8,11-13H2,1-4H3.
What are the key properties of 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 396.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 123151248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).