2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one

C13H21N3OS — CID 64611550

IUPAC2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCNC1CCC(C)CC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H21N3OS/c1-3-14-10-5-4-9(2)8-11(10)18-13-15-7-6-12(17)16-13/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,15,16,17)
InChIKeyJKPCYFSXNZYQPI-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.03
Rot. Bonds4

About 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64611550) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64611550
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCNC1CCC(C)CC1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H21N3OS/c1-3-14-10-5-4-9(2)8-11(10)18-13-15-7-6-12(17)16-13/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,15,16,17)
InChIKeyJKPCYFSXNZYQPI-UHFFFAOYSA-N
XLogP2.03
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one (CID 64611550) is 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one is CCNC1CCC(C)CC1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is JKPCYFSXNZYQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-14-10-5-4-9(2)8-11(10)18-13-15-7-6-12(17)16-13/h6-7,9-11,14H,3-5,8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-5-methylcyclohexyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64611550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).