2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

C11H18N4OS — CID 113401412

IUPAC2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCOCc1nc(N)cc(N2CCCSCC2)n1
InChIInChI=1S/C11H18N4OS/c1-16-8-10-13-9(12)7-11(14-10)15-3-2-5-17-6-4-15/h7H,2-6,8H2,1H3,(H2,12,13,14)
InChIKeyHJHQFKGRYDGSEV-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.15
Rot. Bonds3

About 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (PubChem CID 113401412) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
PubChem CID113401412
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCOCc1nc(N)cc(N2CCCSCC2)n1
InChIInChI=1S/C11H18N4OS/c1-16-8-10-13-9(12)7-11(14-10)15-3-2-5-17-6-4-15/h7H,2-6,8H2,1H3,(H2,12,13,14)
InChIKeyHJHQFKGRYDGSEV-UHFFFAOYSA-N
XLogP1.15
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (CID 113401412) is 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is COCc1nc(N)cc(N2CCCSCC2)n1.
What is the InChIKey of 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The InChIKey is HJHQFKGRYDGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-16-8-10-13-9(12)7-11(14-10)15-3-2-5-17-6-4-15/h7H,2-6,8H2,1H3,(H2,12,13,14).
What are the key properties of 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine has a molecular weight of 254.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 113401412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).