5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C19H18ClN5O2 — CID 55949416

IUPAC5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2nc(N3CCCC3)ncc2Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-2-13-6-5-7-14(10-13)23-16(26)12-21-18(27)17-15(20)11-22-19(24-17)25-8-3-4-9-25/h1,5-7,10-11H,3-4,8-9,12H2,(H,21,27)(H,23,26)
InChIKeyPZSRGKVWGQLTJT-UHFFFAOYSA-N
MW383.84 g/mol
LogP2.08
Rot. Bonds5

About 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 55949416) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID55949416
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2nc(N3CCCC3)ncc2Cl)c1
InChIInChI=1S/C19H18ClN5O2/c1-2-13-6-5-7-14(10-13)23-16(26)12-21-18(27)17-15(20)11-22-19(24-17)25-8-3-4-9-25/h1,5-7,10-11H,3-4,8-9,12H2,(H,21,27)(H,23,26)
InChIKeyPZSRGKVWGQLTJT-UHFFFAOYSA-N
XLogP2.08
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
5-chloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 56507678
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 111446102
1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
CID 49328885
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(3-ethynylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55949151
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 55837192
1-cyclopropyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 55835510
5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 75405537
5-chloro-N-(5-methyl-2-phenylpyrazol-3-yl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 138993580
N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047164

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 55949416) is 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2nc(N3CCCC3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is PZSRGKVWGQLTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-2-13-6-5-7-14(10-13)23-16(26)12-21-18(27)17-15(20)11-22-19(24-17)25-8-3-4-9-25/h1,5-7,10-11H,3-4,8-9,12H2,(H,21,27)(H,23,26).
What are the key properties of 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55949416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).