5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

C13H22N4S — CID 80986492

IUPAC5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1N1CCCSCC1
InChIInChI=1S/C13H22N4S/c1-9(2)12-15-11(14)10(3)13(16-12)17-5-4-7-18-8-6-17/h9H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyXWVVVTWATRXGKW-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.43
Rot. Bonds2

About 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (PubChem CID 80986492) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
PubChem CID80986492
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESCc1c(N)nc(C(C)C)nc1N1CCCSCC1
InChIInChI=1S/C13H22N4S/c1-9(2)12-15-11(14)10(3)13(16-12)17-5-4-7-18-8-6-17/h9H,4-8H2,1-3H3,(H2,14,15,16)
InChIKeyXWVVVTWATRXGKW-UHFFFAOYSA-N
XLogP2.43
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 80982123
5-methyl-6-piperazin-1-yl-2-propan-2-ylpyrimidin-4-amine
CID 80983579
5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
CID 80795248
6-(4-tert-butylpiperidin-1-yl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80984837
[1-(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 80993933
1-(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3,4-diol
CID 106674605
6-[3-(methoxymethyl)piperidin-1-yl]-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 106590122
2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine
CID 82234699
4-chloro-5-methyl-6-piperidin-1-yl-2-propan-2-ylpyrimidine
CID 80970489
4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine
CID 103361831
N-ethyl-5-methyl-2-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 80981685
4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
CID 80795140

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (CID 80986492) is 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is Cc1c(N)nc(C(C)C)nc1N1CCCSCC1.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The InChIKey is XWVVVTWATRXGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-9(2)12-15-11(14)10(3)13(16-12)17-5-4-7-18-8-6-17/h9H,4-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine has a molecular weight of 266.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 80986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).