N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

C18H22N4O — CID 109340038

IUPACN-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C18H22N4O/c1-2-3-9-19-18(23)16-11-17(21-13-20-16)22-10-8-14-6-4-5-7-15(14)12-22/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,19,23)
InChIKeyMMXWCJSFQCWRHH-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.57
Rot. Bonds5

About N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109340038) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109340038
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(N2CCc3ccccc3C2)ncn1
InChIInChI=1S/C18H22N4O/c1-2-3-9-19-18(23)16-11-17(21-13-20-16)22-10-8-14-6-4-5-7-15(14)12-22/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,19,23)
InChIKeyMMXWCJSFQCWRHH-UHFFFAOYSA-N
XLogP2.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-pentylpyridine-2-carboxamide
CID 109213863
6-(4-acetylpiperazin-1-yl)-N-butylpyrimidine-4-carboxamide
CID 109340018
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyridine-2-carboxamide
CID 109179080
6-(3,4-dihydro-2H-quinolin-1-yl)-N-propylpyrimidine-4-carboxamide
CID 109338531
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736
ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352795
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 56877383
N-[3-(dimethylamino)propyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109344900

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109340038) is N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(N2CCc3ccccc3C2)ncn1.
What is the InChIKey of N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is MMXWCJSFQCWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-3-9-19-18(23)16-11-17(21-13-20-16)22-10-8-14-6-4-5-7-15(14)12-22/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,19,23).
What are the key properties of N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).