(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one

C15H15N5O3S — CID 95187827

IUPAC(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(N)nc(S[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)n1
InChIInChI=1S/C15H15N5O3S/c1-9-7-13(16)18-15(17-9)24-12-5-6-19(14(12)21)10-3-2-4-11(8-10)20(22)23/h2-4,7-8,12H,5-6H2,1H3,(H2,16,17,18)/t12-/m0/s1
InChIKeyGUTYSVBGQPTXJI-LBPRGKRZSA-N
MW345.38 g/mol
LogP2.17
Rot. Bonds4

About (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one

(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one (PubChem CID 95187827) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
PubChem CID95187827
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(N)nc(S[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)n1
InChIInChI=1S/C15H15N5O3S/c1-9-7-13(16)18-15(17-9)24-12-5-6-19(14(12)21)10-3-2-4-11(8-10)20(22)23/h2-4,7-8,12H,5-6H2,1H3,(H2,16,17,18)/t12-/m0/s1
InChIKeyGUTYSVBGQPTXJI-LBPRGKRZSA-N
XLogP2.17
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one (CID 95187827) is (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one is Cc1cc(N)nc(S[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)n1.
What is the InChIKey of (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one?
The InChIKey is GUTYSVBGQPTXJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-9-7-13(16)18-15(17-9)24-12-5-6-19(14(12)21)10-3-2-4-11(8-10)20(22)23/h2-4,7-8,12H,5-6H2,1H3,(H2,16,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one?
(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one has a molecular weight of 345.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 95187827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).