5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H19ClN6O3 — CID 47038390

IUPAC5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H19ClN6O3/c18-12-11-21-17(23-9-3-4-10-23)22-15(12)16(25)20-8-7-19-13-5-1-2-6-14(13)24(26)27/h1-2,5-6,11,19H,3-4,7-10H2,(H,20,25)
InChIKeySIMGNNUFAUXOPK-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.48
Rot. Bonds7

About 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 47038390) has the molecular formula C17H19ClN6O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID47038390
Molecular FormulaC17H19ClN6O3
Molecular Weight390.83 g/mol
Exact Mass390.12
IUPAC Name5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C17H19ClN6O3/c18-12-11-21-17(23-9-3-4-10-23)22-15(12)16(25)20-8-7-19-13-5-1-2-6-14(13)24(26)27/h1-2,5-6,11,19H,3-4,7-10H2,(H,20,25)
InChIKeySIMGNNUFAUXOPK-UHFFFAOYSA-N
XLogP2.48
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 47038390) is 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is SIMGNNUFAUXOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3/c18-12-11-21-17(23-9-3-4-10-23)22-15(12)16(25)20-8-7-19-13-5-1-2-6-14(13)24(26)27/h1-2,5-6,11,19H,3-4,7-10H2,(H,20,25).
What are the key properties of 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 390.83 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47038390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).