5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide

C17H21ClN4O — CID 86857022

IUPAC5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-11(2)16-19-10-14(18)15(21-16)17(23)20-9-12-5-7-13(8-6-12)22(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)
InChIKeyFQSDJPLNDSSIBU-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.25
Rot. Bonds5

About 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 86857022) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID86857022
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-11(2)16-19-10-14(18)15(21-16)17(23)20-9-12-5-7-13(8-6-12)22(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)
InChIKeyFQSDJPLNDSSIBU-UHFFFAOYSA-N
XLogP3.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 86858726
3,6-dichloro-N-[[4-(dimethylamino)phenyl]methyl]pyridine-2-carboxamide
CID 26819882
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
5-chloro-N-[2-[ethyl(propyl)amino]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 103719266
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020193
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112
5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 103770528
5-chloro-N-methyl-2-propan-2-yl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 62017148
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 107847429

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 86857022) is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)NCc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is FQSDJPLNDSSIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11(2)16-19-10-14(18)15(21-16)17(23)20-9-12-5-7-13(8-6-12)22(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23).
What are the key properties of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 86857022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).