4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C17H21N5O5 — CID 136787619

IUPAC4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O5/c1-5-12-8-15(23)20-17(19-12)21-18-9-11-6-13(22(24)25)16(27-10(2)3)14(7-11)26-4/h6-10H,5H2,1-4H3,(H2,19,20,21,23)/b18-9-
InChIKeyIQXAEMQXXBMDLZ-NVMNQCDNSA-N
MW375.39 g/mol
LogP2.48
Rot. Bonds8

About 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 136787619) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID136787619
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O5/c1-5-12-8-15(23)20-17(19-12)21-18-9-11-6-13(22(24)25)16(27-10(2)3)14(7-11)26-4/h6-10H,5H2,1-4H3,(H2,19,20,21,23)/b18-9-
InChIKeyIQXAEMQXXBMDLZ-NVMNQCDNSA-N
XLogP2.48
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788312
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787628
4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787660
2-[(2Z)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787545
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
2-[(2Z)-2-[(3,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136788195
5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509782
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031
2-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787683
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
4-ethyl-2-[(2Z)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787598
4-ethyl-2-[(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787623

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 136787619) is 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(N/N=C\c2cc(OC)c(OC(C)C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is IQXAEMQXXBMDLZ-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-5-12-8-15(23)20-17(19-12)21-18-9-11-6-13(22(24)25)16(27-10(2)3)14(7-11)26-4/h6-10H,5H2,1-4H3,(H2,19,20,21,23)/b18-9-.
What are the key properties of 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 375.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136787619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).