2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C15H21N7S — CID 56881739

IUPAC2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1nnsc1CNc1nc(NC2CC2)nc2c1CCNCC2
InChIInChI=1S/C15H21N7S/c1-9-13(23-22-21-9)8-17-14-11-4-6-16-7-5-12(11)19-15(20-14)18-10-2-3-10/h10,16H,2-8H2,1H3,(H2,17,18,19,20)
InChIKeyFUFSWBLTLGJIMK-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.51
Rot. Bonds5

About 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56881739) has the molecular formula C15H21N7S and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56881739
Molecular FormulaC15H21N7S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1nnsc1CNc1nc(NC2CC2)nc2c1CCNCC2
InChIInChI=1S/C15H21N7S/c1-9-13(23-22-21-9)8-17-14-11-4-6-16-7-5-12(11)19-15(20-14)18-10-2-3-10/h10,16H,2-8H2,1H3,(H2,17,18,19,20)
InChIKeyFUFSWBLTLGJIMK-UHFFFAOYSA-N
XLogP1.51
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56881739) is 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Cc1nnsc1CNc1nc(NC2CC2)nc2c1CCNCC2.
What is the InChIKey of 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is FUFSWBLTLGJIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7S/c1-9-13(23-22-21-9)8-17-14-11-4-6-16-7-5-12(11)19-15(20-14)18-10-2-3-10/h10,16H,2-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 331.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-4-N-[(4-methylthiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56881739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).