6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide

C22H21FN4O — CID 109369657

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccccc2F)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21FN4O/c1-15-25-20(22(28)24-13-17-7-4-5-9-19(17)23)12-21(26-15)27-11-10-16-6-2-3-8-18(16)14-27/h2-9,12H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyXHTJJDAPYBEPRK-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.42
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109369657) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109369657
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccccc2F)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21FN4O/c1-15-25-20(22(28)24-13-17-7-4-5-9-19(17)23)12-21(26-15)27-11-10-16-6-2-3-8-18(16)14-27/h2-9,12H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyXHTJJDAPYBEPRK-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368619
6-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369680
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371631
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(2,3,4-trifluorophenyl)pyrimidine-4-carboxamide
CID 109371692
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109371683
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109371660
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109369244
2-(2,3-dihydroindol-1-yl)-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328560
6-(2,3-dihydroindol-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348179
6-(azepan-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368644
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109371663

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 109369657) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccccc2F)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is XHTJJDAPYBEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-15-25-20(22(28)24-13-17-7-4-5-9-19(17)23)12-21(26-15)27-11-10-16-6-2-3-8-18(16)14-27/h2-9,12H,10-11,13-14H2,1H3,(H,24,28).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).