4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

C18H22N4O2S — CID 112894202

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O2S/c1-21(16-8-11-25(23,24)13-16)18-19-9-6-17(20-18)22-10-7-14-4-2-3-5-15(14)12-22/h2-6,9,16H,7-8,10-13H2,1H3
InChIKeyJWAHPBUVANMENU-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.66
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (PubChem CID 112894202) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
PubChem CID112894202
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O2S/c1-21(16-8-11-25(23,24)13-16)18-19-9-6-17(20-18)22-10-7-14-4-2-3-5-15(14)12-22/h2-6,9,16H,7-8,10-13H2,1H3
InChIKeyJWAHPBUVANMENU-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine with MolForge

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
CID 112894211
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 112896169
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109307989
N-(1,1-dioxothiolan-3-yl)-4-(2-ethylpiperidin-1-yl)-N-methylpyrimidin-2-amine
CID 112896184
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpyrimidin-2-amine
CID 112894232
5-(3,4-dihydro-2H-quinolin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,4-triazin-3-amine
CID 112955228
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894219

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (CID 112894202) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is CN(c1nccc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The InChIKey is JWAHPBUVANMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21(16-8-11-25(23,24)13-16)18-19-9-6-17(20-18)22-10-7-14-4-2-3-5-15(14)12-22/h2-6,9,16H,7-8,10-13H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine has a molecular weight of 358.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 112894202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).