2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C14H13N5O3S — CID 135417333

IUPAC2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(CCSc3ccc([N+](=O)[O-])cc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H13N5O3S/c15-14-17-12-11(13(20)18-14)7-8(16-12)5-6-23-10-3-1-9(2-4-10)19(21)22/h1-4,7H,5-6H2,(H4,15,16,17,18,20)
InChIKeyOEICBIDJXJVZCY-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.08
Rot. Bonds5

About 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135417333) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135417333
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2[nH]c(CCSc3ccc([N+](=O)[O-])cc3)cc2c(=O)[nH]1
InChIInChI=1S/C14H13N5O3S/c15-14-17-12-11(13(20)18-14)7-8(16-12)5-6-23-10-3-1-9(2-4-10)19(21)22/h1-4,7H,5-6H2,(H4,15,16,17,18,20)
InChIKeyOEICBIDJXJVZCY-UHFFFAOYSA-N
XLogP2.08
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135417333) is 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2[nH]c(CCSc3ccc([N+](=O)[O-])cc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OEICBIDJXJVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c15-14-17-12-11(13(20)18-14)7-8(16-12)5-6-23-10-3-1-9(2-4-10)19(21)22/h1-4,7H,5-6H2,(H4,15,16,17,18,20).
What are the key properties of 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 331.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-nitrophenyl)sulfanylethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135417333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).