2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide

C16H20BrN5O — CID 109301990

IUPAC2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
SMILESCN(C)CCCNC(=O)c1ccnc(Nc2ccccc2Br)n1
InChIInChI=1S/C16H20BrN5O/c1-22(2)11-5-9-18-15(23)14-8-10-19-16(21-14)20-13-7-4-3-6-12(13)17/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyQIQHINQHBFXMQL-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.66
Rot. Bonds7

About 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide

2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide (PubChem CID 109301990) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
PubChem CID109301990
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
SMILESCN(C)CCCNC(=O)c1ccnc(Nc2ccccc2Br)n1
InChIInChI=1S/C16H20BrN5O/c1-22(2)11-5-9-18-15(23)14-8-10-19-16(21-14)20-13-7-4-3-6-12(13)17/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,18,23)(H,19,20,21)
InChIKeyQIQHINQHBFXMQL-UHFFFAOYSA-N
XLogP2.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109302013
N-[2-(dimethylamino)ethyl]-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109301340
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921
2-(2-bromoanilino)-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109325154
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301975
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109301970
N-[3-(dimethylamino)propyl]-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109301859
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
CID 109296661
2-(2-bromo-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312167
N-(2-bromophenyl)-2-(2-ethylanilino)pyrimidine-4-carboxamide
CID 109315564
2-(2-bromoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315086
N-[3-(dimethylamino)propyl]-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109301857

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide (CID 109301990) is 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide is CN(C)CCCNC(=O)c1ccnc(Nc2ccccc2Br)n1.
What is the InChIKey of 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide?
The InChIKey is QIQHINQHBFXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-22(2)11-5-9-18-15(23)14-8-10-19-16(21-14)20-13-7-4-3-6-12(13)17/h3-4,6-8,10H,5,9,11H2,1-2H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide?
2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide has a molecular weight of 378.27 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109301990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).