2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine

C20H26N4O2S — CID 112937542

IUPAC2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(N3CCCCCC3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)13-10-17(15-27)21-19-14-18(16-8-4-3-5-9-16)22-20(23-19)24-11-6-1-2-7-12-24/h3-5,8-9,14,17H,1-2,6-7,10-13,15H2,(H,21,22,23)
InChIKeyGIMLLFMOCLIKRU-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.12
Rot. Bonds4

About 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine

2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine (PubChem CID 112937542) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
PubChem CID112937542
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(N3CCCCCC3)n2)C1
InChIInChI=1S/C20H26N4O2S/c25-27(26)13-10-17(15-27)21-19-14-18(16-8-4-3-5-9-16)22-20(23-19)24-11-6-1-2-7-12-24/h3-5,8-9,14,17H,1-2,6-7,10-13,15H2,(H,21,22,23)
InChIKeyGIMLLFMOCLIKRU-UHFFFAOYSA-N
XLogP3.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934694
4-N-cyclopentyl-2-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934370
2-N-cyclopentyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934436
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-phenyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112934602
N-cyclopropyl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112932936
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
N-methyl-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 62192650
N-cyclopropyl-6-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112932983
N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936505
N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-b]pyridine-7-carboxamide
CID 27711100
N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
CID 112881510

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine (CID 112937542) is 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine is O=S1(=O)CCC(Nc2cc(-c3ccccc3)nc(N3CCCCCC3)n2)C1.
What is the InChIKey of 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine?
The InChIKey is GIMLLFMOCLIKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26)13-10-17(15-27)21-19-14-18(16-8-4-3-5-9-16)22-20(23-19)24-11-6-1-2-7-12-24/h3-5,8-9,14,17H,1-2,6-7,10-13,15H2,(H,21,22,23).
What are the key properties of 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine?
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine has a molecular weight of 386.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 112937542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).