3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

C15H16N6O3 — CID 133354008

IUPAC3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Nc3ncc([N+](=O)[O-])c(N)n3)C2=O)cc1
InChIInChI=1S/C15H16N6O3/c1-9-2-4-10(5-3-9)20-7-6-11(14(20)22)18-15-17-8-12(21(23)24)13(16)19-15/h2-5,8,11H,6-7H2,1H3,(H3,16,17,18,19)
InChIKeyAKETVLNYZXVAGB-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.49
Rot. Bonds4

About 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 133354008) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID133354008
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CCC(Nc3ncc([N+](=O)[O-])c(N)n3)C2=O)cc1
InChIInChI=1S/C15H16N6O3/c1-9-2-4-10(5-3-9)20-7-6-11(14(20)22)18-15-17-8-12(21(23)24)13(16)19-15/h2-5,8,11H,6-7H2,1H3,(H3,16,17,18,19)
InChIKeyAKETVLNYZXVAGB-UHFFFAOYSA-N
XLogP1.49
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one (CID 133354008) is 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CCC(Nc3ncc([N+](=O)[O-])c(N)n3)C2=O)cc1.
What is the InChIKey of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is AKETVLNYZXVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-9-2-4-10(5-3-9)20-7-6-11(14(20)22)18-15-17-8-12(21(23)24)13(16)19-15/h2-5,8,11H,6-7H2,1H3,(H3,16,17,18,19).
What are the key properties of 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one?
3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 328.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 133354008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).