N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

C18H22FN5O2S — CID 112861932

IUPACN-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(N3CCN(c4ccccc4F)CC3)ncn2)C1
InChIInChI=1S/C18H22FN5O2S/c19-15-3-1-2-4-16(15)23-6-8-24(9-7-23)18-11-17(20-13-21-18)22-14-5-10-27(25,26)12-14/h1-4,11,13-14H,5-10,12H2,(H,20,21,22)
InChIKeyXTTBCKUJYBFXIG-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.54
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112861932) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID112861932
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2cc(N3CCN(c4ccccc4F)CC3)ncn2)C1
InChIInChI=1S/C18H22FN5O2S/c19-15-3-1-2-4-16(15)23-6-8-24(9-7-23)18-11-17(20-13-21-18)22-14-5-10-27(25,26)12-14/h1-4,11,13-14H,5-10,12H2,(H,20,21,22)
InChIKeyXTTBCKUJYBFXIG-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-morpholin-4-ylphenyl)pyrimidine-4,6-diamine
CID 112862016
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 112857944
N-cyclohexyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109342025
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine
CID 163351970
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 78929785
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
4-[6-(cyclopentylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112855829
3,4-dihydro-2H-quinolin-1-yl-[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]methanone
CID 109351741
N-cyclopropyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112854724
N-cyclopentyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112855879
6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112861955

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine (CID 112861932) is N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is O=S1(=O)CCC(Nc2cc(N3CCN(c4ccccc4F)CC3)ncn2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is XTTBCKUJYBFXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c19-15-3-1-2-4-16(15)23-6-8-24(9-7-23)18-11-17(20-13-21-18)22-14-5-10-27(25,26)12-14/h1-4,11,13-14H,5-10,12H2,(H,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 391.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112861932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).