2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine

C16H18N4O2S — CID 112895858

IUPAC2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ccnc(N3CCc4ccccc43)n2)C1
InChIInChI=1S/C16H18N4O2S/c21-23(22)10-7-13(11-23)18-15-5-8-17-16(19-15)20-9-6-12-3-1-2-4-14(12)20/h1-5,8,13H,6-7,9-11H2,(H,17,18,19)
InChIKeyYCXFIRWEMIUVRM-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.77
Rot. Bonds3

About 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine

2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine (PubChem CID 112895858) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine
PubChem CID112895858
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2ccnc(N3CCc4ccccc43)n2)C1
InChIInChI=1S/C16H18N4O2S/c21-23(22)10-7-13(11-23)18-15-5-8-17-16(19-15)20-9-6-12-3-1-2-4-14(12)20/h1-5,8,13H,6-7,9-11H2,(H,17,18,19)
InChIKeyYCXFIRWEMIUVRM-UHFFFAOYSA-N
XLogP1.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazin-5-amine
CID 112954857
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026
4-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidin-2-amine
CID 112921828
3,4-dihydro-2H-quinolin-1-yl-[2-[(1,1-dioxothiolan-3-yl)amino]-4-pyridinyl]methanone
CID 109173335
N-cyclopentyl-3-(2,3-dihydroindol-1-yl)-1,2,4-triazin-5-amine
CID 112941511
3,4-dihydro-2H-quinolin-1-yl-[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]methanone
CID 109351741
6-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351828
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112897064
N-cycloheptyl-2-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-4-amine
CID 112924885
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112893028
1-(4-pyridin-2-ylpyrimidin-2-yl)-2,3-dihydroindole
CID 66493686

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine (CID 112895858) is 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine is O=S1(=O)CCC(Nc2ccnc(N3CCc4ccccc43)n2)C1.
What is the InChIKey of 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The InChIKey is YCXFIRWEMIUVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c21-23(22)10-7-13(11-23)18-15-5-8-17-16(19-15)20-9-6-12-3-1-2-4-14(12)20/h1-5,8,13H,6-7,9-11H2,(H,17,18,19).
What are the key properties of 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine has a molecular weight of 330.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 112895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).