[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H28N4O3 — CID 109250522

IUPAC[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(NC3CCCCC3)nc1)CC2
InChIInChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(14-16(15)11-20(19)29-2)21(27)17-12-23-22(24-13-17)25-18-6-4-3-5-7-18/h10-13,18H,3-9,14H2,1-2H3,(H,23,24,25)
InChIKeyXXKSBEJSIZHLTJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.44
Rot. Bonds5

About [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109250522) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109250522
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnc(NC3CCCCC3)nc1)CC2
InChIInChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(14-16(15)11-20(19)29-2)21(27)17-12-23-22(24-13-17)25-18-6-4-3-5-7-18/h10-13,18H,3-9,14H2,1-2H3,(H,23,24,25)
InChIKeyXXKSBEJSIZHLTJ-UHFFFAOYSA-N
XLogP3.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 74245915
[2-(cycloheptylamino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250708
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109152489
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109250522) is [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cnc(NC3CCCCC3)nc1)CC2.
What is the InChIKey of [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XXKSBEJSIZHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(14-16(15)11-20(19)29-2)21(27)17-12-23-22(24-13-17)25-18-6-4-3-5-7-18/h10-13,18H,3-9,14H2,1-2H3,(H,23,24,25).
What are the key properties of [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)pyrimidin-5-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).