5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide

C19H25ClN4O — CID 86858726

IUPAC5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NCCCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H25ClN4O/c1-13(2)18-22-12-16(20)17(23-18)19(25)21-11-5-6-14-7-9-15(10-8-14)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,25)
InChIKeyQTUUYCABIJKCFY-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.68
Rot. Bonds7

About 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 86858726) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID86858726
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NCCCc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H25ClN4O/c1-13(2)18-22-12-16(20)17(23-18)19(25)21-11-5-6-14-7-9-15(10-8-14)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,25)
InChIKeyQTUUYCABIJKCFY-UHFFFAOYSA-N
XLogP3.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 86857022
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
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-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020193
5-chloro-N-[2-(furan-2-yl)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459040
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
5-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 103744013
5-chloro-N-(2-cyclopentylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459372
5-chloro-N,N-bis(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62015370
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854
5-chloro-N-[3-(cyclopropylamino)-3-oxopropyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 79376786

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 86858726) is 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)NCCCc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is QTUUYCABIJKCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-13(2)18-22-12-16(20)17(23-18)19(25)21-11-5-6-14-7-9-15(10-8-14)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,25).
What are the key properties of 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 360.89 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 86858726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).