2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one

C16H27N3OS — CID 64610734

IUPAC2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one
SMILESNC1CCCCCCCCCCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C16H27N3OS/c17-13-9-7-5-3-1-2-4-6-8-10-14(13)21-16-18-12-11-15(20)19-16/h11-14H,1-10,17H2,(H,18,19,20)
InChIKeyPJTBNUSLRAKAHF-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.47
Rot. Bonds2

About 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one

2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 64610734) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID64610734
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one
SMILESNC1CCCCCCCCCCC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C16H27N3OS/c17-13-9-7-5-3-1-2-4-6-8-10-14(13)21-16-18-12-11-15(20)19-16/h11-14H,1-10,17H2,(H,18,19,20)
InChIKeyPJTBNUSLRAKAHF-UHFFFAOYSA-N
XLogP3.47
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one (CID 64610734) is 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one is NC1CCCCCCCCCCC1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PJTBNUSLRAKAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c17-13-9-7-5-3-1-2-4-6-8-10-14(13)21-16-18-12-11-15(20)19-16/h11-14H,1-10,17H2,(H,18,19,20).
What are the key properties of 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one?
2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 309.48 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminocyclododecyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64610734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).