2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide

C22H21N5O3 — CID 118306847

IUPAC2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(C(=O)N2CCc3ccc(NC(=O)c4cnc(N)nc4)cc3C2)c1
InChIInChI=1S/C22H21N5O3/c1-30-19-4-2-3-15(10-19)21(29)27-8-7-14-5-6-18(9-16(14)13-27)26-20(28)17-11-24-22(23)25-12-17/h2-6,9-12H,7-8,13H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyKTYYYZWODCEIBG-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.52
Rot. Bonds4

About 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide

2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide (PubChem CID 118306847) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
PubChem CID118306847
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
SMILESCOc1cccc(C(=O)N2CCc3ccc(NC(=O)c4cnc(N)nc4)cc3C2)c1
InChIInChI=1S/C22H21N5O3/c1-30-19-4-2-3-15(10-19)21(29)27-8-7-14-5-6-18(9-16(14)13-27)26-20(28)17-11-24-22(23)25-12-17/h2-6,9-12H,7-8,13H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyKTYYYZWODCEIBG-UHFFFAOYSA-N
XLogP2.52
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943329
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109087925
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3-methoxyanilino)-4-pyridinyl]methanone
CID 109172363
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(3-methoxyphenyl)methanone
CID 69267728
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
7-(3-methoxybenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 173153405
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
N-[6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041970
2-(furo[3,2-b]pyridine-6-carbonyl)-N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706397

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide (CID 118306847) is 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide is COc1cccc(C(=O)N2CCc3ccc(NC(=O)c4cnc(N)nc4)cc3C2)c1.
What is the InChIKey of 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide?
The InChIKey is KTYYYZWODCEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-30-19-4-2-3-15(10-19)21(29)27-8-7-14-5-6-18(9-16(14)13-27)26-20(28)17-11-24-22(23)25-12-17/h2-6,9-12H,7-8,13H2,1H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide?
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118306847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).