6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine

C12H17N5OS2 — CID 72934920

IUPAC6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine
SMILESCOCc1cc(NCCCSc2nnc(C)s2)ncn1
InChIInChI=1S/C12H17N5OS2/c1-9-16-17-12(20-9)19-5-3-4-13-11-6-10(7-18-2)14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyKUJASNJUHLBUNK-UHFFFAOYSA-N
MW311.44 g/mol
LogP2.38
Rot. Bonds8

About 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine

6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine (PubChem CID 72934920) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine
PubChem CID72934920
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC Name6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine
SMILESCOCc1cc(NCCCSc2nnc(C)s2)ncn1
InChIInChI=1S/C12H17N5OS2/c1-9-16-17-12(20-9)19-5-3-4-13-11-6-10(7-18-2)14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyKUJASNJUHLBUNK-UHFFFAOYSA-N
XLogP2.38
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine?
The IUPAC name of 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine (CID 72934920) is 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine?
The canonical SMILES for 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine is COCc1cc(NCCCSc2nnc(C)s2)ncn1.
What is the InChIKey of 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine?
The InChIKey is KUJASNJUHLBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-9-16-17-12(20-9)19-5-3-4-13-11-6-10(7-18-2)14-8-15-11/h6,8H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine?
6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine has a molecular weight of 311.44 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidin-4-amine is sourced from PubChem (CID 72934920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).