2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one

C21H17Cl2N3O2 — CID 70714841

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H17Cl2N3O2/c22-17-6-3-7-18(23)15(17)10-19-24-11-16(20(27)25-19)21(28)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,11H,8-10,12H2,(H,24,25,27)
InChIKeyRTMJBDISTXLPRZ-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.87
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70714841) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one
PubChem CID70714841
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H17Cl2N3O2/c22-17-6-3-7-18(23)15(17)10-19-24-11-16(20(27)25-19)21(28)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,11H,8-10,12H2,(H,24,25,27)
InChIKeyRTMJBDISTXLPRZ-UHFFFAOYSA-N
XLogP3.87
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 70734474
2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpyrrolidine-1-carbonyl)-1H-pyrimidin-6-one
CID 70740218
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-[(2,6-dichlorophenyl)methyl]-N-(4-hydroxycyclohexyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70728089
2-[(2,6-dichlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 70754474
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259719
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136832021
(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115540672
6-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-quinolin-2-one
CID 110296018

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one (CID 70714841) is 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one is O=C(c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is RTMJBDISTXLPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c22-17-6-3-7-18(23)15(17)10-19-24-11-16(20(27)25-19)21(28)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,11H,8-10,12H2,(H,24,25,27).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 414.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70714841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).