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

C19H24N4O2S — CID 112894211

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
SMILESCCN(c1nccc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O2S/c1-2-23(17-9-12-26(24,25)14-17)19-20-10-7-18(21-19)22-11-8-15-5-3-4-6-16(15)13-22/h3-7,10,17H,2,8-9,11-14H2,1H3
InChIKeyRBFPEKLCGWZJJU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.05
Rot. Bonds4

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

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine (PubChem CID 112894211) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
PubChem CID112894211
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
SMILESCCN(c1nccc(N2CCc3ccccc3C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O2S/c1-2-23(17-9-12-26(24,25)14-17)19-20-10-7-18(21-19)22-11-8-15-5-3-4-6-16(15)13-22/h3-7,10,17H,2,8-9,11-14H2,1H3
InChIKeyRBFPEKLCGWZJJU-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-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-methylpyrimidin-2-amine
CID 112894202
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpyrimidin-2-amine
CID 112894232
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109307989
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109310076
4-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946520

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine (CID 112894211) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine is CCN(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-ethylpyrimidin-2-amine?
The InChIKey is RBFPEKLCGWZJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-2-23(17-9-12-26(24,25)14-17)19-20-10-7-18(21-19)22-11-8-15-5-3-4-6-16(15)13-22/h3-7,10,17H,2,8-9,11-14H2,1H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine has a molecular weight of 372.49 g/mol, XLogP of 2.05, 4 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-ethylpyrimidin-2-amine is sourced from PubChem (CID 112894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).