N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine

C15H24N4S — CID 107457100

IUPACN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESCC1(C)CCN(c2ncc(CNC3CC3)cn2)CCS1
InChIInChI=1S/C15H24N4S/c1-15(2)5-6-19(7-8-20-15)14-17-10-12(11-18-14)9-16-13-3-4-13/h10-11,13,16H,3-9H2,1-2H3
InChIKeyDEXSUFIXIUMJRJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.45
Rot. Bonds4

About N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine (PubChem CID 107457100) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
PubChem CID107457100
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
SMILESCC1(C)CCN(c2ncc(CNC3CC3)cn2)CCS1
InChIInChI=1S/C15H24N4S/c1-15(2)5-6-19(7-8-20-15)14-17-10-12(11-18-14)9-16-13-3-4-13/h10-11,13,16H,3-9H2,1-2H3
InChIKeyDEXSUFIXIUMJRJ-UHFFFAOYSA-N
XLogP2.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 107457104
N-[[2-(azepan-1-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 55113924
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 107460430
N-[[6-(3,3-dimethylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 80635474
2-[1-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
CID 114798539
N-[[6-(4,4-diethylpiperidin-1-yl)-3-pyridinyl]methyl]cyclopropanamine
CID 63160054
N-[[2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 62931356
N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 113388026
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine
CID 107456388
[1-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 113388101
N-[(2-cyclopropylpyrimidin-5-yl)methyl]cyclopropanamine
CID 62757323

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine (CID 107457100) is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine is CC1(C)CCN(c2ncc(CNC3CC3)cn2)CCS1.
What is the InChIKey of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine?
The InChIKey is DEXSUFIXIUMJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-15(2)5-6-19(7-8-20-15)14-17-10-12(11-18-14)9-16-13-3-4-13/h10-11,13,16H,3-9H2,1-2H3.
What are the key properties of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine?
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine has a molecular weight of 292.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107457100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).