4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine

C13H18N6S — CID 47419492

IUPAC4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCCN(c3nccs3)CC2)nc(N)n1
InChIInChI=1S/C13H18N6S/c1-10-9-11(17-12(14)16-10)18-4-2-5-19(7-6-18)13-15-3-8-20-13/h3,8-9H,2,4-7H2,1H3,(H2,14,16,17)
InChIKeyWJSYKSKYLMYVME-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.54
Rot. Bonds2

About 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine

4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine (PubChem CID 47419492) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
PubChem CID47419492
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCCN(c3nccs3)CC2)nc(N)n1
InChIInChI=1S/C13H18N6S/c1-10-9-11(17-12(14)16-10)18-4-2-5-19(7-6-18)13-15-3-8-20-13/h3,8-9H,2,4-7H2,1H3,(H2,14,16,17)
InChIKeyWJSYKSKYLMYVME-UHFFFAOYSA-N
XLogP1.54
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine (CID 47419492) is 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine is Cc1cc(N2CCCN(c3nccs3)CC2)nc(N)n1.
What is the InChIKey of 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine?
The InChIKey is WJSYKSKYLMYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-10-9-11(17-12(14)16-10)18-4-2-5-19(7-6-18)13-15-3-8-20-13/h3,8-9H,2,4-7H2,1H3,(H2,14,16,17).
What are the key properties of 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine?
4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine has a molecular weight of 290.40 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 47419492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).