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

C15H26N4OS — CID 107457104

IUPACN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(N2CCSC(C)(C)CC2)nc1
InChIInChI=1S/C15H26N4OS/c1-15(2)4-6-19(7-9-21-15)14-17-11-13(12-18-14)10-16-5-8-20-3/h11-12,16H,4-10H2,1-3H3
InChIKeyNWKPOSJTEARKID-UHFFFAOYSA-N
MW310.47 g/mol
LogP1.93
Rot. Bonds6

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

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine (PubChem CID 107457104) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
PubChem CID107457104
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnc(N2CCSC(C)(C)CC2)nc1
InChIInChI=1S/C15H26N4OS/c1-15(2)4-6-19(7-9-21-15)14-17-11-13(12-18-14)10-16-5-8-20-3/h11-12,16H,4-10H2,1-3H3
InChIKeyNWKPOSJTEARKID-UHFFFAOYSA-N
XLogP1.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 107457100
4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
CID 107269428
N-[[2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 103535978
N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 113388026
3-methoxy-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 102536443
1-[5-[(2-methoxyethylamino)methyl]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 114679313
2-[1-[5-[(2-methoxyethylamino)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
CID 114798536
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
2-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylamino]ethoxy]ethanol
CID 102536476
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine (CID 107457104) is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine is COCCNCc1cnc(N2CCSC(C)(C)CC2)nc1.
What is the InChIKey of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is NWKPOSJTEARKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-15(2)4-6-19(7-9-21-15)14-17-11-13(12-18-14)10-16-5-8-20-3/h11-12,16H,4-10H2,1-3H3.
What are the key properties of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine?
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 310.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methoxyethanamine is sourced from PubChem (CID 107457104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).