1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C16H22N6OS2 — CID 56862533

IUPAC1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C)nc2NCCCSc2nnc(C)s2)C1
InChIInChI=1S/C16H22N6OS2/c1-10-18-14-9-22(12(3)23)7-5-13(14)15(19-10)17-6-4-8-24-16-21-20-11(2)25-16/h4-9H2,1-3H3,(H,17,18,19)
InChIKeyIIQUKBCZXAMLMM-UHFFFAOYSA-N
MW378.53 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56862533) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56862533
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(C)nc2NCCCSc2nnc(C)s2)C1
InChIInChI=1S/C16H22N6OS2/c1-10-18-14-9-22(12(3)23)7-5-13(14)15(19-10)17-6-4-8-24-16-21-20-11(2)25-16/h4-9H2,1-3H3,(H,17,18,19)
InChIKeyIIQUKBCZXAMLMM-UHFFFAOYSA-N
XLogP2.44
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56862533) is 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(C)nc2NCCCSc2nnc(C)s2)C1.
What is the InChIKey of 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is IIQUKBCZXAMLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2/c1-10-18-14-9-22(12(3)23)7-5-13(14)15(19-10)17-6-4-8-24-16-21-20-11(2)25-16/h4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 378.53 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56862533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).