[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H17ClN4O — CID 109350790

IUPAC[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24)
InChIKeyPBMBNYXDNWGRIH-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.07
Rot. Bonds3

About [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109350790) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109350790
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24)
InChIKeyPBMBNYXDNWGRIH-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
CID 109350819
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109350805
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109192017
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
[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 [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109350790) is [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Nc2ccc(Cl)cc2)ncn1)N1CCc2ccccc2C1.
What is the InChIKey of [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PBMBNYXDNWGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-16-5-7-17(8-6-16)24-19-11-18(22-13-23-19)20(26)25-10-9-14-3-1-2-4-15(14)12-25/h1-8,11,13H,9-10,12H2,(H,22,23,24).
What are the key properties of [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 364.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109350790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).