4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine

C15H15N3O5 — CID 67671717

IUPAC4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
SMILESCOc1cc(OC)nc(Oc2ccccc2C=C(C)[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O5/c1-10(18(19)20)8-11-6-4-5-7-12(11)23-15-16-13(21-2)9-14(17-15)22-3/h4-9H,1-3H3
InChIKeyYELLHNUBAGPVJJ-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.92
Rot. Bonds6

About 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine

4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine (PubChem CID 67671717) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
PubChem CID67671717
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
SMILESCOc1cc(OC)nc(Oc2ccccc2C=C(C)[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O5/c1-10(18(19)20)8-11-6-4-5-7-12(11)23-15-16-13(21-2)9-14(17-15)22-3/h4-9H,1-3H3
InChIKeyYELLHNUBAGPVJJ-UHFFFAOYSA-N
XLogP2.92
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
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'}

Analyze 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
1-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-N-(3-methoxyphenyl)methanimine;ethane
CID 143730152
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]ethanamine
CID 67916512
N-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 3657523
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
1-[[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]methylideneamino]-3-ethylurea
CID 3266951
5-bromo-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]pyridine
CID 146273679
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
2-[2-(dimethoxymethyl)phenoxy]-4,6-dimethoxypyrimidine
CID 19801417
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine (CID 67671717) is 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine is COc1cc(OC)nc(Oc2ccccc2C=C(C)[N+](=O)[O-])n1.
What is the InChIKey of 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine?
The InChIKey is YELLHNUBAGPVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-10(18(19)20)8-11-6-4-5-7-12(11)23-15-16-13(21-2)9-14(17-15)22-3/h4-9H,1-3H3.
What are the key properties of 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine?
4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine has a molecular weight of 317.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine is sourced from PubChem (CID 67671717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).