2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide

C13H17N5O3S2 — CID 46995184

IUPAC2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCCSc2nnc(C)s2)nc(OC)n1
InChIInChI=1S/C13H17N5O3S2/c1-8-17-18-13(23-8)22-6-4-5-14-11(19)9-7-10(20-2)16-12(15-9)21-3/h7H,4-6H2,1-3H3,(H,14,19)
InChIKeyADFJIDJCAGLXBV-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.57
Rot. Bonds8

About 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide

2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide (PubChem CID 46995184) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide
PubChem CID46995184
Molecular FormulaC13H17N5O3S2
Molecular Weight355.45 g/mol
Exact Mass355.08
IUPAC Name2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCCSc2nnc(C)s2)nc(OC)n1
InChIInChI=1S/C13H17N5O3S2/c1-8-17-18-13(23-8)22-6-4-5-14-11(19)9-7-10(20-2)16-12(15-9)21-3/h7H,4-6H2,1-3H3,(H,14,19)
InChIKeyADFJIDJCAGLXBV-UHFFFAOYSA-N
XLogP1.57
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide?
The IUPAC name of 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide (CID 46995184) is 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide is COc1cc(C(=O)NCCCSc2nnc(C)s2)nc(OC)n1.
What is the InChIKey of 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide?
The InChIKey is ADFJIDJCAGLXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-8-17-18-13(23-8)22-6-4-5-14-11(19)9-7-10(20-2)16-12(15-9)21-3/h7H,4-6H2,1-3H3,(H,14,19).
What are the key properties of 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide?
2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 46995184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).