4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one

C7H7N3OS — CID 143486515

IUPAC4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one
SMILESCc1[nH]c(=O)nc2c(S)c[nH]c12
InChIInChI=1S/C7H7N3OS/c1-3-5-6(4(12)2-8-5)10-7(11)9-3/h2,8,12H,1H3,(H,9,10,11)
InChIKeyBTSGREJZFMRZOG-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.85
Rot. Bonds

About 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one

4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one (PubChem CID 143486515) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one
PubChem CID143486515
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one
SMILESCc1[nH]c(=O)nc2c(S)c[nH]c12
InChIInChI=1S/C7H7N3OS/c1-3-5-6(4(12)2-8-5)10-7(11)9-3/h2,8,12H,1H3,(H,9,10,11)
InChIKeyBTSGREJZFMRZOG-UHFFFAOYSA-N
XLogP0.85
TPSA61.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one (CID 143486515) is 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one is Cc1[nH]c(=O)nc2c(S)c[nH]c12.
What is the InChIKey of 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one?
The InChIKey is BTSGREJZFMRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-3-5-6(4(12)2-8-5)10-7(11)9-3/h2,8,12H,1H3,(H,9,10,11).
What are the key properties of 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one?
4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one has a molecular weight of 181.22 g/mol, XLogP of 0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-sulfanyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 143486515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).