2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C14H17N3OS — CID 135511213

IUPAC2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccnc2)cc(=O)[nH]1
InChIInChI=1S/C14H17N3OS/c1-3-10(2)19-14-16-12(8-13(18)17-14)7-11-5-4-6-15-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyRAWHMSNNRDSSJY-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.65
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511213) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511213
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccnc2)cc(=O)[nH]1
InChIInChI=1S/C14H17N3OS/c1-3-10(2)19-14-16-12(8-13(18)17-14)7-11-5-4-6-15-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,18)
InChIKeyRAWHMSNNRDSSJY-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 135511213) is 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccnc2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is RAWHMSNNRDSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-3-10(2)19-14-16-12(8-13(18)17-14)7-11-5-4-6-15-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 275.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).