[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H16Cl2N4O — CID 109259719

IUPAC[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2Cl)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16Cl2N4O/c21-16-6-3-7-17(18(16)22)25-20-23-10-15(11-24-20)19(27)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,10-11H,8-9,12H2,(H,23,24,25)
InChIKeyYWDABEXNLDUXFM-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.73
Rot. Bonds3

About [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109259719) has the molecular formula C20H16Cl2N4O and a molecular weight of 399.28 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109259719
Molecular FormulaC20H16Cl2N4O
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2Cl)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16Cl2N4O/c21-16-6-3-7-17(18(16)22)25-20-23-10-15(11-24-20)19(27)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,10-11H,8-9,12H2,(H,23,24,25)
InChIKeyYWDABEXNLDUXFM-UHFFFAOYSA-N
XLogP4.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109259661
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
azepan-1-yl-[2-(2-chloroanilino)pyrimidin-5-yl]methanone
CID 109264876
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-5-yl]methanone
CID 109259727
N-(2-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047922
N-(2-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109098517
2-(2,3-dichloroanilino)-N-hydroxypyrimidine-5-carboxamide
CID 74763642
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
N-(2,3-dichlorophenyl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267415
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158432
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109259719) is [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cnc(Nc2cccc(Cl)c2Cl)nc1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YWDABEXNLDUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O/c21-16-6-3-7-17(18(16)22)25-20-23-10-15(11-24-20)19(27)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,10-11H,8-9,12H2,(H,23,24,25).
What are the key properties of [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 399.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109259719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).