7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H15N5O2S3 — CID 135680912

IUPAC7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SC(C)C)sc3n2)n1
InChIInChI=1S/C14H15N5O2S3/c1-7(2)23-14-18-19-11(21)5-9(16-13(19)24-14)6-22-12-15-8(3)4-10(20)17-12/h4-5,7H,6H2,1-3H3,(H,15,17,20)
InChIKeyBVLJOUPZCAGOAU-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.34
Rot. Bonds5

About 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135680912) has the molecular formula C14H15N5O2S3 and a molecular weight of 381.51 g/mol. Its IUPAC name is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135680912
Molecular FormulaC14H15N5O2S3
Molecular Weight381.51 g/mol
Exact Mass381.04
IUPAC Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SC(C)C)sc3n2)n1
InChIInChI=1S/C14H15N5O2S3/c1-7(2)23-14-18-19-11(21)5-9(16-13(19)24-14)6-22-12-15-8(3)4-10(20)17-12/h4-5,7H,6H2,1-3H3,(H,15,17,20)
InChIKeyBVLJOUPZCAGOAU-UHFFFAOYSA-N
XLogP2.34
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135680912) is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SC(C)C)sc3n2)n1.
What is the InChIKey of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BVLJOUPZCAGOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S3/c1-7(2)23-14-18-19-11(21)5-9(16-13(19)24-14)6-22-12-15-8(3)4-10(20)17-12/h4-5,7H,6H2,1-3H3,(H,15,17,20).
What are the key properties of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 381.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-propan-2-ylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135680912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).