4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C14H15N5O4 — CID 136787660

IUPAC4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N/N=C\c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N5O4/c1-3-10-7-13(20)17-14(16-10)18-15-8-9-4-5-12(23-2)11(6-9)19(21)22/h4-8H,3H2,1-2H3,(H2,16,17,18,20)/b15-8-
InChIKeyAEMPRYPIBLXJTL-NVNXTCNLSA-N
MW317.31 g/mol
LogP1.70
Rot. Bonds6

About 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 136787660) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID136787660
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N/N=C\c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N5O4/c1-3-10-7-13(20)17-14(16-10)18-15-8-9-4-5-12(23-2)11(6-9)19(21)22/h4-8H,3H2,1-2H3,(H2,16,17,18,20)/b15-8-
InChIKeyAEMPRYPIBLXJTL-NVNXTCNLSA-N
XLogP1.70
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 136787660) is 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(N/N=C\c2ccc(OC)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is AEMPRYPIBLXJTL-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-3-10-7-13(20)17-14(16-10)18-15-8-9-4-5-12(23-2)11(6-9)19(21)22/h4-8H,3H2,1-2H3,(H2,16,17,18,20)/b15-8-.
What are the key properties of 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 317.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136787660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).