5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide

C21H22ClN5O2 — CID 56534638

IUPAC5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide
SMILESO=C(NCCCOc1cccc2cccnc12)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C21H22ClN5O2/c22-16-14-25-21(27-11-1-2-12-27)26-19(16)20(28)24-10-5-13-29-17-8-3-6-15-7-4-9-23-18(15)17/h3-4,6-9,14H,1-2,5,10-13H2,(H,24,28)
InChIKeySMTRTXCXOBVFAR-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.48
Rot. Bonds7

About 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide

5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide (PubChem CID 56534638) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide
PubChem CID56534638
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide
SMILESO=C(NCCCOc1cccc2cccnc12)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C21H22ClN5O2/c22-16-14-25-21(27-11-1-2-12-27)26-19(16)20(28)24-10-5-13-29-17-8-3-6-15-7-4-9-23-18(15)17/h3-4,6-9,14H,1-2,5,10-13H2,(H,24,28)
InChIKeySMTRTXCXOBVFAR-UHFFFAOYSA-N
XLogP3.48
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56535258
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56585348
4-chloro-N-[4-oxo-4-(3-quinolin-8-yloxypropylamino)butyl]benzamide
CID 56535280
7-chloro-N-(3-quinolin-8-yloxypropyl)-1,3-benzodioxole-5-carboxamide
CID 56534843
N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86961953
5-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55802714
1-butyl-3-(2-quinolin-8-yloxyethyl)urea
CID 112975943
5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038390
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51116278
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037
2,3,4-trifluoro-N-(2-quinolin-8-yloxyethyl)benzamide
CID 113102253
4-fluoro-N-[4-oxo-4-(3-quinolin-8-yloxypropylamino)butyl]benzamide
CID 56543399

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide (CID 56534638) is 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide is O=C(NCCCOc1cccc2cccnc12)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide?
The InChIKey is SMTRTXCXOBVFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-16-14-25-21(27-11-1-2-12-27)26-19(16)20(28)24-10-5-13-29-17-8-3-6-15-7-4-9-23-18(15)17/h3-4,6-9,14H,1-2,5,10-13H2,(H,24,28).
What are the key properties of 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide?
5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 56534638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).