2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C11H13N5OS — CID 80893068

IUPAC2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1cc(Sc2nccc(=O)[nH]2)ncn1
InChIInChI=1S/C11H13N5OS/c1-2-4-12-8-6-10(15-7-14-8)18-11-13-5-3-9(17)16-11/h3,5-7H,2,4H2,1H3,(H,12,14,15)(H,13,16,17)
InChIKeyCSOWNHOTXKLWKX-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.53
Rot. Bonds5

About 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 80893068) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID80893068
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNc1cc(Sc2nccc(=O)[nH]2)ncn1
InChIInChI=1S/C11H13N5OS/c1-2-4-12-8-6-10(15-7-14-8)18-11-13-5-3-9(17)16-11/h3,5-7H,2,4H2,1H3,(H,12,14,15)(H,13,16,17)
InChIKeyCSOWNHOTXKLWKX-UHFFFAOYSA-N
XLogP1.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(Carbamoylmethylthio)pyrimidin-4-ylthio]acetamide
CID 24321009
N-[2-[6-(propan-2-ylamino)pyrimidin-4-yl]sulfanylethyl]acetamide
CID 172435656
N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethyl]acetamide
CID 172438615
6-(methylsulfanyl)-N-propylpyrimidin-4-amine
CID 80885847
2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 79076415
2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893235
2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893629
2-(2-amino-5-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 80893631
2-[5-fluoro-2-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893871
2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774920
2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774921
2-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774923

Frequently Asked Questions

What is the IUPAC name of 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 80893068) is 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CCCNc1cc(Sc2nccc(=O)[nH]2)ncn1.
What is the InChIKey of 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CSOWNHOTXKLWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-2-4-12-8-6-10(15-7-14-8)18-11-13-5-3-9(17)16-11/h3,5-7H,2,4H2,1H3,(H,12,14,15)(H,13,16,17).
What are the key properties of 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 263.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80893068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).