methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate

C22H20N4O3 — CID 109350817

IUPACmethyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)c1
InChIInChI=1S/C22H20N4O3/c1-29-22(28)16-7-4-8-18(11-16)25-20-12-19(23-14-24-20)21(27)26-10-9-15-5-2-3-6-17(15)13-26/h2-8,11-12,14H,9-10,13H2,1H3,(H,23,24,25)
InChIKeyHAZQGUVJNIGETJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109350817) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109350817
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)c1
InChIInChI=1S/C22H20N4O3/c1-29-22(28)16-7-4-8-18(11-16)25-20-12-19(23-14-24-20)21(27)26-10-9-15-5-2-3-6-17(15)13-26/h2-8,11-12,14H,9-10,13H2,1H3,(H,23,24,25)
InChIKeyHAZQGUVJNIGETJ-UHFFFAOYSA-N
XLogP3.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
[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-(dimethylamino)anilino]pyrimidin-4-yl]methanone
CID 109350819
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109350805
methyl 3-[[6-(3-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109355205
methyl 3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzoate
CID 112894402
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
1-[3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109121887
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
[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-[2-(3-methoxyanilino)-4-pyridinyl]methanone
CID 109172363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate (CID 109350817) is methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)N3CCc4ccccc4C3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is HAZQGUVJNIGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-22(28)16-7-4-8-18(11-16)25-20-12-19(23-14-24-20)21(27)26-10-9-15-5-2-3-6-17(15)13-26/h2-8,11-12,14H,9-10,13H2,1H3,(H,23,24,25).
What are the key properties of methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).