N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine

C16H25N7S — CID 128993373

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
SMILESCCc1nsc(N2CCCC(N(C)Cc3nccc(N)n3)CC2)n1
InChIInChI=1S/C16H25N7S/c1-3-14-20-16(24-21-14)23-9-4-5-12(7-10-23)22(2)11-15-18-8-6-13(17)19-15/h6,8,12H,3-5,7,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyQZDJEIXZJLGWSB-UHFFFAOYSA-N
MW347.49 g/mol
LogP1.96
Rot. Bonds5

About N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine

N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine (PubChem CID 128993373) has the molecular formula C16H25N7S and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
PubChem CID128993373
Molecular FormulaC16H25N7S
Molecular Weight347.49 g/mol
Exact Mass347.19
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
SMILESCCc1nsc(N2CCCC(N(C)Cc3nccc(N)n3)CC2)n1
InChIInChI=1S/C16H25N7S/c1-3-14-20-16(24-21-14)23-9-4-5-12(7-10-23)22(2)11-15-18-8-6-13(17)19-15/h6,8,12H,3-5,7,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyQZDJEIXZJLGWSB-UHFFFAOYSA-N
XLogP1.96
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine (CID 128993373) is N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine is CCc1nsc(N2CCCC(N(C)Cc3nccc(N)n3)CC2)n1.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine?
The InChIKey is QZDJEIXZJLGWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7S/c1-3-14-20-16(24-21-14)23-9-4-5-12(7-10-23)22(2)11-15-18-8-6-13(17)19-15/h6,8,12H,3-5,7,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine?
N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine has a molecular weight of 347.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine is sourced from PubChem (CID 128993373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).