N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

C21H25ClN4O3 — CID 60576266

IUPACN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25ClN4O3/c22-16-4-5-19(29-14-17-3-1-12-28-17)18(13-16)25-20(27)15-6-10-26(11-7-15)21-23-8-2-9-24-21/h2,4-5,8-9,13,15,17H,1,3,6-7,10-12,14H2,(H,25,27)
InChIKeyMINGTDQYHLNXBL-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.54
Rot. Bonds6

About N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 60576266) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID60576266
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H25ClN4O3/c22-16-4-5-19(29-14-17-3-1-12-28-17)18(13-16)25-20(27)15-6-10-26(11-7-15)21-23-8-2-9-24-21/h2,4-5,8-9,13,15,17H,1,3,6-7,10-12,14H2,(H,25,27)
InChIKeyMINGTDQYHLNXBL-UHFFFAOYSA-N
XLogP3.54
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 60575055
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 47071343
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922
N-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]quinoxaline-2-carboxamide
CID 94645848
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
3-amino-N-[5-chloro-2-[[(2R)-oxan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 99823794
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-6-pyrazol-1-ylpyrazine-2-carboxamide
CID 166285191
N-(5-chloro-2-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223204
4-[5-chloro-2-(oxan-2-ylmethoxy)anilino]cyclohexane-1-carboxylic acid
CID 122033171

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (CID 60576266) is N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is O=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is MINGTDQYHLNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-16-4-5-19(29-14-17-3-1-12-28-17)18(13-16)25-20(27)15-6-10-26(11-7-15)21-23-8-2-9-24-21/h2,4-5,8-9,13,15,17H,1,3,6-7,10-12,14H2,(H,25,27).
What are the key properties of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 60576266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).