1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one

C22H30N4O — CID 165404491

IUPAC1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCCCC2CCN(c3ncc(C)cn3)CC2)nc1
InChIInChI=1S/C22H30N4O/c1-17-14-24-22(25-15-17)26-11-9-19(10-12-26)5-3-4-6-21-8-7-20(16-23-21)13-18(2)27/h7-8,14-16,19H,3-6,9-13H2,1-2H3
InChIKeyDYHRHZMEUMYLDU-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.94
Rot. Bonds8

About 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one

1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one (PubChem CID 165404491) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one
PubChem CID165404491
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(CCCCC2CCN(c3ncc(C)cn3)CC2)nc1
InChIInChI=1S/C22H30N4O/c1-17-14-24-22(25-15-17)26-11-9-19(10-12-26)5-3-4-6-21-8-7-20(16-23-21)13-18(2)27/h7-8,14-16,19H,3-6,9-13H2,1-2H3
InChIKeyDYHRHZMEUMYLDU-UHFFFAOYSA-N
XLogP3.94
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
CID 171744450
5-(4,4-dimethylpentyl)-2-[4-(4,4-dimethylpentyl)piperidin-1-yl]pyrimidine
CID 176826711
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192
N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 63206358
2-[4-(4-pyridin-4-ylbutyl)piperidin-1-yl]pyrimidine
CID 59865110
2-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-5-methylpyrimidine
CID 133480545
2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
CID 171429388
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565
2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 58296397
5-bromo-2-(4-cyclopropylbutyl)pyridine
CID 71137385
1-(6-cyclopropyl-3-pyridinyl)propan-2-one
CID 83827442

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one (CID 165404491) is 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one is CC(=O)Cc1ccc(CCCCC2CCN(c3ncc(C)cn3)CC2)nc1.
What is the InChIKey of 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one?
The InChIKey is DYHRHZMEUMYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17-14-24-22(25-15-17)26-11-9-19(10-12-26)5-3-4-6-21-8-7-20(16-23-21)13-18(2)27/h7-8,14-16,19H,3-6,9-13H2,1-2H3.
What are the key properties of 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one?
1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one has a molecular weight of 366.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one is sourced from PubChem (CID 165404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).