1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride

C19H17ClN4O — CID 172635376

IUPAC1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(c2ccc3cc(-c4cncnc4)ccc3n2)CC1
InChIInChI=1S/C19H17ClN4O/c20-19(25)13-5-7-24(8-6-13)18-4-2-15-9-14(1-3-17(15)23-18)16-10-21-12-22-11-16/h1-4,9-13H,5-8H2
InChIKeyBLPBCKIVXUIMTQ-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.67
Rot. Bonds3

About 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride

1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride (PubChem CID 172635376) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride
PubChem CID172635376
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride
SMILESO=C(Cl)C1CCN(c2ccc3cc(-c4cncnc4)ccc3n2)CC1
InChIInChI=1S/C19H17ClN4O/c20-19(25)13-5-7-24(8-6-13)18-4-2-15-9-14(1-3-17(15)23-18)16-10-21-12-22-11-16/h1-4,9-13H,5-8H2
InChIKeyBLPBCKIVXUIMTQ-UHFFFAOYSA-N
XLogP3.67
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-chloro-3-methoxyphenyl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215034
ethyl 1-(6-pyridin-4-ylquinolin-2-yl)piperidine-4-carboxylate;hydrochloride
CID 156801017
1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215132
ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
ethyl 1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylate
CID 156558103
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
[1-(6-chloroquinolin-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354844
1-(7-chloroquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 122048451
6-(2-fluoro-4-pyridinyl)-2-piperidin-1-ylquinoline
CID 175995097
2-[2-(2-methylpyrrolidin-1-yl)ethyl]-6-pyrimidin-5-ylquinoline
CID 67104660
N-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171997661
[1-(6-formylquinolin-2-yl)piperidin-4-yl]-methylcarbamic acid
CID 174209271

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride?
The IUPAC name of 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride (CID 172635376) is 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride?
The canonical SMILES for 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride is O=C(Cl)C1CCN(c2ccc3cc(-c4cncnc4)ccc3n2)CC1.
What is the InChIKey of 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride?
The InChIKey is BLPBCKIVXUIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c20-19(25)13-5-7-24(8-6-13)18-4-2-15-9-14(1-3-17(15)23-18)16-10-21-12-22-11-16/h1-4,9-13H,5-8H2.
What are the key properties of 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride?
1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride has a molecular weight of 352.83 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrimidin-5-ylquinolin-2-yl)piperidine-4-carbonyl chloride is sourced from PubChem (CID 172635376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).