4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C13H20N8S — CID 70755894

IUPAC4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCCc3nnc(N)s3)n1)CCNCC2
InChIInChI=1S/C13H20N8S/c14-12-18-9-4-7-16-6-3-8(9)11(19-12)17-5-1-2-10-20-21-13(15)22-10/h16H,1-7H2,(H2,15,21)(H3,14,17,18,19)
InChIKeyRVHVZUYJMSTQMR-UHFFFAOYSA-N
MW320.43 g/mol
LogP0.23
Rot. Bonds5

About 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 70755894) has the molecular formula C13H20N8S and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID70755894
Molecular FormulaC13H20N8S
Molecular Weight320.43 g/mol
Exact Mass320.15
IUPAC Name4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCCCc3nnc(N)s3)n1)CCNCC2
InChIInChI=1S/C13H20N8S/c14-12-18-9-4-7-16-6-3-8(9)11(19-12)17-5-1-2-10-20-21-13(15)22-10/h16H,1-7H2,(H2,15,21)(H3,14,17,18,19)
InChIKeyRVHVZUYJMSTQMR-UHFFFAOYSA-N
XLogP0.23
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 50.23
H-Bond Donors ≤ 54
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 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 70755894) is 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCCCc3nnc(N)s3)n1)CCNCC2.
What is the InChIKey of 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is RVHVZUYJMSTQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8S/c14-12-18-9-4-7-16-6-3-8(9)11(19-12)17-5-1-2-10-20-21-13(15)22-10/h16H,1-7H2,(H2,15,21)(H3,14,17,18,19).
What are the key properties of 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 320.43 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 70755894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).