N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

C22H28N4O3 — CID 109342032

IUPACN-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)NC3CCCCC3)ncn1)CC2
InChIInChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(13-16(15)11-20(19)29-2)21-12-18(23-14-24-21)22(27)25-17-6-4-3-5-7-17/h10-12,14,17H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyOACGXMHGQHFVGV-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.12
Rot. Bonds5

About N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide

N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (PubChem CID 109342032) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
PubChem CID109342032
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)NC3CCCCC3)ncn1)CC2
InChIInChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(13-16(15)11-20(19)29-2)21-12-18(23-14-24-21)22(27)25-17-6-4-3-5-7-17/h10-12,14,17H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyOACGXMHGQHFVGV-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109152489
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpyrimidine-4-carboxamide
CID 109338510
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341073
N-cycloheptyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112863708
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343932
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438
4-N,6-N-dicyclohexylpyrimidine-4,6-dicarboxamide
CID 131994880
N-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109093879
N-(cyclopentylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760393
N-cyclopropyl-6-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109339234
N-cyclohexyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109342025
N-cyclohexyl-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-4-carboxamide
CID 109342051

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide (CID 109342032) is N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is COc1cc2c(cc1OC)CN(c1cc(C(=O)NC3CCCCC3)ncn1)CC2.
What is the InChIKey of N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
The InChIKey is OACGXMHGQHFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-19-10-15-8-9-26(13-16(15)11-20(19)29-2)21-12-18(23-14-24-21)22(27)25-17-6-4-3-5-7-17/h10-12,14,17H,3-9,13H2,1-2H3,(H,25,27).
What are the key properties of N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide?
N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109342032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).