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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Related Compounds

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
CID 129339400
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
CID 129338472
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
CID 129335843
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227
N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
CID 128993373
(4R)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(2-cyclopropylpyrimidin-4-yl)-N-methylazepan-4-amine
CID 129344106
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
CID 129336846
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 129334243
2-(piperidin-1-ylmethyl)pyrimidin-4-amine
CID 82278529
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
CID 129343516
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
CID 167806967

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).