2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C19H17N5O6 — CID 171131710

IUPAC2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1C
InChIInChI=1S/C19H17N5O6/c1-10-8-14(23(27)28)5-6-15(10)22-11(2)9-13(12(22)3)4-7-16-20-18(25)17(24(29)30)19(26)21-16/h4-9H,1-3H3,(H2,20,21,25,26)
InChIKeyHOJCHKNWXQHTGK-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.18
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 171131710) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID171131710
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC Name2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1C
InChIInChI=1S/C19H17N5O6/c1-10-8-14(23(27)28)5-6-15(10)22-11(2)9-13(12(22)3)4-7-16-20-18(25)17(24(29)30)19(26)21-16/h4-9H,1-3H3,(H2,20,21,25,26)
InChIKeyHOJCHKNWXQHTGK-UHFFFAOYSA-N
XLogP3.18
TPSA157.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 171131710) is 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Cc2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1C.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is HOJCHKNWXQHTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6/c1-10-8-14(23(27)28)5-6-15(10)22-11(2)9-13(12(22)3)4-7-16-20-18(25)17(24(29)30)19(26)21-16/h4-9H,1-3H3,(H2,20,21,25,26).
What are the key properties of 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 411.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 171131710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).