5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

C10H16N4S — CID 80795248

IUPAC5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCCSCC1
InChIInChI=1S/C10H16N4S/c1-8-9(11)12-7-13-10(8)14-3-2-5-15-6-4-14/h7H,2-6H2,1H3,(H2,11,12,13)
InChIKeyKZJZEHYPQKPTCB-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.31
Rot. Bonds1

About 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (PubChem CID 80795248) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
PubChem CID80795248
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCc1c(N)ncnc1N1CCCSCC1
InChIInChI=1S/C10H16N4S/c1-8-9(11)12-7-13-10(8)14-3-2-5-15-6-4-14/h7H,2-6H2,1H3,(H2,11,12,13)
InChIKeyKZJZEHYPQKPTCB-UHFFFAOYSA-N
XLogP1.31
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (CID 80795248) is 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is Cc1c(N)ncnc1N1CCCSCC1.
What is the InChIKey of 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The InChIKey is KZJZEHYPQKPTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-8-9(11)12-7-13-10(8)14-3-2-5-15-6-4-14/h7H,2-6H2,1H3,(H2,11,12,13).
What are the key properties of 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine has a molecular weight of 224.33 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 80795248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).