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

C20H26N4O2S — CID 112881510

IUPACN-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
SMILESCC1CCCN(c2cc(NC3CCS(=O)(=O)C3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H26N4O2S/c1-15-6-5-10-24(13-15)19-12-18(21-17-9-11-27(25,26)14-17)22-20(23-19)16-7-3-2-4-8-16/h2-4,7-8,12,15,17H,5-6,9-11,13-14H2,1H3,(H,21,22,23)
InChIKeyJBHGZPMOVUJMHW-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.98
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine (PubChem CID 112881510) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
PubChem CID112881510
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
SMILESCC1CCCN(c2cc(NC3CCS(=O)(=O)C3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H26N4O2S/c1-15-6-5-10-24(13-15)19-12-18(21-17-9-11-27(25,26)14-17)22-20(23-19)16-7-3-2-4-8-16/h2-4,7-8,12,15,17H,5-6,9-11,13-14H2,1H3,(H,21,22,23)
InChIKeyJBHGZPMOVUJMHW-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
N-cyclopropyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112879434
(4-ethylpiperazin-1-yl)-[6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-yl]methanone
CID 112853850
N-cycloheptyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880530
N-(3-methylbutyl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidine-4-carboxamide
CID 112854369
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
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
6-(3-methylpiperidin-1-yl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 112854110
1-[6-(methylamino)-2-phenylpyrimidin-4-yl]pyrrolidin-3-ol
CID 115915565
N-benzyl-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112871546

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine (CID 112881510) is N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine is CC1CCCN(c2cc(NC3CCS(=O)(=O)C3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine?
The InChIKey is JBHGZPMOVUJMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15-6-5-10-24(13-15)19-12-18(21-17-9-11-27(25,26)14-17)22-20(23-19)16-7-3-2-4-8-16/h2-4,7-8,12,15,17H,5-6,9-11,13-14H2,1H3,(H,21,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine has a molecular weight of 386.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-(3-methylpiperidin-1-yl)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 112881510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).