3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone

C21H19FN4O — CID 109305505

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(NCc2ccc(F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O/c22-18-7-5-15(6-8-18)13-24-21-23-11-9-19(25-21)20(27)26-12-10-16-3-1-2-4-17(16)14-26/h1-9,11H,10,12-14H2,(H,23,24,25)
InChIKeyGVMWIKIOTTYMRK-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.43
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone (PubChem CID 109305505) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
PubChem CID109305505
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(NCc2ccc(F)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19FN4O/c22-18-7-5-15(6-8-18)13-24-21-23-11-9-19(25-21)20(27)26-12-10-16-3-1-2-4-17(16)14-26/h1-9,11H,10,12-14H2,(H,23,24,25)
InChIKeyGVMWIKIOTTYMRK-UHFFFAOYSA-N
XLogP3.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109097816
3,4-dihydro-1H-isoquinolin-2-yl-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanone
CID 109308091
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327790
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109327086
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308122
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
CID 117212978
3,4-dihydro-2H-quinolin-1-yl-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307503
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
CID 109191966

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone (CID 109305505) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone is O=C(c1ccnc(NCc2ccc(F)cc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone?
The InChIKey is GVMWIKIOTTYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c22-18-7-5-15(6-8-18)13-24-21-23-11-9-19(25-21)20(27)26-12-10-16-3-1-2-4-17(16)14-26/h1-9,11H,10,12-14H2,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone has a molecular weight of 362.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109305505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).