1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one

C44H58N6O4 — CID 158710609

IUPAC1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one
SMILESCCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1.CCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1
InChIInChI=1S/2C22H29N3O2/c2*1-4-16(13-20(26)19-9-10-21(27-3)24-14-19)17-5-7-18(8-6-17)22-23-12-11-15(2)25-22/h2*9-12,14,16-18H,4-8,13H2,1-3H3
InChIKeyIIQZXVUXEFITEH-UHFFFAOYSA-N
MW734.99 g/mol
LogP9.52
Rot. Bonds14

About 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one

1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one (PubChem CID 158710609) has the molecular formula C44H58N6O4 and a molecular weight of 734.99 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one
PubChem CID158710609
Molecular FormulaC44H58N6O4
Molecular Weight734.99 g/mol
Exact Mass734.45
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one
SMILESCCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1.CCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1
InChIInChI=1S/2C22H29N3O2/c2*1-4-16(13-20(26)19-9-10-21(27-3)24-14-19)17-5-7-18(8-6-17)22-23-12-11-15(2)25-22/h2*9-12,14,16-18H,4-8,13H2,1-3H3
InChIKeyIIQZXVUXEFITEH-UHFFFAOYSA-N
XLogP9.52
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 89517226
2-(4-benzylpiperazin-1-yl)-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 665593
N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 6621056
US10308615, Example 60
CID 134539211
2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-4-ylpyrimidine-5-carboxamide
CID 168291845
5-(6-methoxy-3-pyridinyl)-6-phenyl-N-pyridin-2-ylpyridine-3-carboxamide
CID 172435934
1-[4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridin-2-ylethanone
CID 134792509
US10308615, Example 154
CID 138690445
(4-((4-Methoxyphenyl)amino)-7-methyl-1,8-naphthyridin-3-yl)(3-methylpiperidin-1-yl)methanone
CID 49660669
N-(4-methoxyphenyl)-7-methyl-3-(4-methylpiperidine-1-carbonyl)-1,8-naphthyridin-4-amine
CID 49660697
N'-[5-[5-[2-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyrimidin-5-yl]furan-2-yl]pyrimidin-2-yl]pyridine-2-carboximidamide
CID 56675391
4-[1-(2-Fluorobenzoyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26360394

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one (CID 158710609) is 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one is CCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1.CCC(CC(=O)c1ccc(OC)nc1)C1CCC(c2nccc(C)n2)CC1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one?
The InChIKey is IIQZXVUXEFITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N3O2/c2*1-4-16(13-20(26)19-9-10-21(27-3)24-14-19)17-5-7-18(8-6-17)22-23-12-11-15(2)25-22/h2*9-12,14,16-18H,4-8,13H2,1-3H3.
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one?
1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one has a molecular weight of 734.99 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-[4-(4-methylpyrimidin-2-yl)cyclohexyl]pentan-1-one is sourced from PubChem (CID 158710609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).