5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C15H14ClIN4O — CID 55736428

IUPAC5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C15H14ClIN4O/c16-12-9-18-15(21-6-1-2-7-21)20-13(12)14(22)19-11-5-3-4-10(17)8-11/h3-5,8-9H,1-2,6-7H2,(H,19,22)
InChIKeyOTVVKWHCSBRRQZ-UHFFFAOYSA-N
MW428.66 g/mol
LogP3.59
Rot. Bonds3

About 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 55736428) has the molecular formula C15H14ClIN4O and a molecular weight of 428.66 g/mol. Its IUPAC name is 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID55736428
Molecular FormulaC15H14ClIN4O
Molecular Weight428.66 g/mol
Exact Mass427.99
IUPAC Name5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C15H14ClIN4O/c16-12-9-18-15(21-6-1-2-7-21)20-13(12)14(22)19-11-5-3-4-10(17)8-11/h3-5,8-9H,1-2,6-7H2,(H,19,22)
InChIKeyOTVVKWHCSBRRQZ-UHFFFAOYSA-N
XLogP3.59
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 56507678
5-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55772981
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55949416
5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide
CID 55773877
N-(4-carbamoyl-2-methylphenyl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047164
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
N-(3-iodophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112773692
5-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55776108
5-chloro-N-(2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 87028695
5-chloro-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55807381
5-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777588

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 55736428) is 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(Nc1cccc(I)c1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is OTVVKWHCSBRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN4O/c16-12-9-18-15(21-6-1-2-7-21)20-13(12)14(22)19-11-5-3-4-10(17)8-11/h3-5,8-9H,1-2,6-7H2,(H,19,22).
What are the key properties of 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 428.66 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).