N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C14H15ClN4OS — CID 2083071

IUPACN-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2cccnc2Cl)nc(C)c1C
InChIInChI=1S/C14H15ClN4OS/c1-8-9(2)17-14(18-10(8)3)21-7-12(20)19-11-5-4-6-16-13(11)15/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyDYRRYBZYMDJVTR-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.18
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2083071) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2083071
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2cccnc2Cl)nc(C)c1C
InChIInChI=1S/C14H15ClN4OS/c1-8-9(2)17-14(18-10(8)3)21-7-12(20)19-11-5-4-6-16-13(11)15/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyDYRRYBZYMDJVTR-UHFFFAOYSA-N
XLogP3.18
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 2083071) is N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2cccnc2Cl)nc(C)c1C.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is DYRRYBZYMDJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-8-9(2)17-14(18-10(8)3)21-7-12(20)19-11-5-4-6-16-13(11)15/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 322.82 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2083071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).