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

C22H23N5O — CID 109350819

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
SMILESCN(C)c1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C22H23N5O/c1-26(2)19-9-7-18(8-10-19)25-21-13-20(23-15-24-21)22(28)27-12-11-16-5-3-4-6-17(16)14-27/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,24,25)
InChIKeyROYCFHCROVHPQX-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.48
Rot. Bonds4

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

3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone (PubChem CID 109350819) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
PubChem CID109350819
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
SMILESCN(C)c1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)cc1
InChIInChI=1S/C22H23N5O/c1-26(2)19-9-7-18(8-10-19)25-21-13-20(23-15-24-21)22(28)27-12-11-16-5-3-4-6-17(16)14-27/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,24,25)
InChIKeyROYCFHCROVHPQX-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109350805
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
3,4-dihydro-1H-isoquinolin-2-yl-[6-(dipropylamino)pyrimidin-4-yl]methanone
CID 109350765
(5-anilinopyrazin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109284050
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone
CID 112848751
1-[4-[[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 109356633
6-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109356981

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone (CID 109350819) is 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone is CN(C)c1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone?
The InChIKey is ROYCFHCROVHPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-26(2)19-9-7-18(8-10-19)25-21-13-20(23-15-24-21)22(28)27-12-11-16-5-3-4-6-17(16)14-27/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone has a molecular weight of 373.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 109350819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).