4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one

C10H15N5OS — CID 63887696

IUPAC4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one
SMILESNc1cc(N)nc(SC2CCCNC(=O)C2)n1
InChIInChI=1S/C10H15N5OS/c11-7-5-8(12)15-10(14-7)17-6-2-1-3-13-9(16)4-6/h5-6H,1-4H2,(H,13,16)(H4,11,12,14,15)
InChIKeyBHUXYOBWEGBEGK-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.40
Rot. Bonds2

About 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one

4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one (PubChem CID 63887696) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one
PubChem CID63887696
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one
SMILESNc1cc(N)nc(SC2CCCNC(=O)C2)n1
InChIInChI=1S/C10H15N5OS/c11-7-5-8(12)15-10(14-7)17-6-2-1-3-13-9(16)4-6/h5-6H,1-4H2,(H,13,16)(H4,11,12,14,15)
InChIKeyBHUXYOBWEGBEGK-UHFFFAOYSA-N
XLogP0.40
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one?
The IUPAC name of 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one (CID 63887696) is 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one.
What is the SMILES notation for 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one?
The canonical SMILES for 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one is Nc1cc(N)nc(SC2CCCNC(=O)C2)n1.
What is the InChIKey of 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one?
The InChIKey is BHUXYOBWEGBEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c11-7-5-8(12)15-10(14-7)17-6-2-1-3-13-9(16)4-6/h5-6H,1-4H2,(H,13,16)(H4,11,12,14,15).
What are the key properties of 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one?
4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one has a molecular weight of 253.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one is sourced from PubChem (CID 63887696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).