N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine

C15H23N7S — CID 167969747

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
SMILESCN(Cc1nccc(N)n1)C1CCCN(Cc2csnn2)CC1
InChIInChI=1S/C15H23N7S/c1-21(10-15-17-6-4-14(16)18-15)13-3-2-7-22(8-5-13)9-12-11-23-20-19-12/h4,6,11,13H,2-3,5,7-10H2,1H3,(H2,16,17,18)
InChIKeyUDSHAXAKUQCYNM-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.40
Rot. Bonds5

About N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine

N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine (PubChem CID 167969747) has the molecular formula C15H23N7S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
PubChem CID167969747
Molecular FormulaC15H23N7S
Molecular Weight333.46 g/mol
Exact Mass333.17
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
SMILESCN(Cc1nccc(N)n1)C1CCCN(Cc2csnn2)CC1
InChIInChI=1S/C15H23N7S/c1-21(10-15-17-6-4-14(16)18-15)13-3-2-7-22(8-5-13)9-12-11-23-20-19-12/h4,6,11,13H,2-3,5,7-10H2,1H3,(H2,16,17,18)
InChIKeyUDSHAXAKUQCYNM-UHFFFAOYSA-N
XLogP1.40
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.40
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]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine (CID 167969747) is N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine is CN(Cc1nccc(N)n1)C1CCCN(Cc2csnn2)CC1.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine?
The InChIKey is UDSHAXAKUQCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S/c1-21(10-15-17-6-4-14(16)18-15)13-3-2-7-22(8-5-13)9-12-11-23-20-19-12/h4,6,11,13H,2-3,5,7-10H2,1H3,(H2,16,17,18).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine?
N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine has a molecular weight of 333.46 g/mol, XLogP of 1.40, 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]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine is sourced from PubChem (CID 167969747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).