6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine

C16H18ClN3O2S — CID 133388376

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20)
InChIKeyBIOXBQQDUYSIAE-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine

6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine (PubChem CID 133388376) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
PubChem CID133388376
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
SMILESCCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20)
InChIKeyBIOXBQQDUYSIAE-UHFFFAOYSA-N
XLogP2.96
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine (CID 133388376) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine is CCc1c(Cl)nc(-c2ccccc2)nc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
The InChIKey is BIOXBQQDUYSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-2-13-14(17)19-15(11-6-4-3-5-7-11)20-16(13)18-12-8-9-23(21,22)10-12/h3-7,12H,2,8-10H2,1H3,(H,18,19,20).
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine?
6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine has a molecular weight of 351.86 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 133388376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).