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

C21H26N4O4 — CID 109343932

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)NCC3CCCO3)ncn1)CC2
InChIInChI=1S/C21H26N4O4/c1-27-18-8-14-5-6-25(12-15(14)9-19(18)28-2)20-10-17(23-13-24-20)21(26)22-11-16-4-3-7-29-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,26)
InChIKeyHCRKOPGQDAIBNR-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.97
Rot. Bonds6

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

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109343932) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109343932
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(=O)NCC3CCCO3)ncn1)CC2
InChIInChI=1S/C21H26N4O4/c1-27-18-8-14-5-6-25(12-15(14)9-19(18)28-2)20-10-17(23-13-24-20)21(26)22-11-16-4-3-7-29-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,26)
InChIKeyHCRKOPGQDAIBNR-UHFFFAOYSA-N
XLogP1.97
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 109115028
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343918
[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341073
6-(2-methoxyanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343986
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 109133510
6-(4-chloro-2-methoxy-5-methylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109344039
1-(6-morpholin-4-ylpyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]imidazole-4-carboxamide
CID 95102243
N-cycloheptyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112863708
5-(3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109185044
6-(dipropylamino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109343942
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3894665
N-(oxolan-2-ylmethyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109344010

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide (CID 109343932) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide is COc1cc2c(cc1OC)CN(c1cc(C(=O)NCC3CCCO3)ncn1)CC2.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is HCRKOPGQDAIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-27-18-8-14-5-6-25(12-15(14)9-19(18)28-2)20-10-17(23-13-24-20)21(26)22-11-16-4-3-7-29-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,22,26).
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109343932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).