4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine

C13H13N3O4 — CID 115531749

IUPAC4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine
SMILESCOC(OC)c1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13N3O4/c1-19-13(20-2)10-7-8-14-12(15-10)9-5-3-4-6-11(9)16(17)18/h3-8,13H,1-2H3
InChIKeyMVCPNUOBUULDSZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.34
Rot. Bonds5

About 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine

4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine (PubChem CID 115531749) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine
PubChem CID115531749
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine
SMILESCOC(OC)c1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13N3O4/c1-19-13(20-2)10-7-8-14-12(15-10)9-5-3-4-6-11(9)16(17)18/h3-8,13H,1-2H3
InChIKeyMVCPNUOBUULDSZ-UHFFFAOYSA-N
XLogP2.34
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191141
N-[[2-(2-nitrophenyl)pyrimidin-4-yl]methyl]ethanamine
CID 62748621
N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
CID 55109588
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
2-(2-nitrophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 42642203
methyl 2-[[2-methyl-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]oxy]propanoate
CID 10063735
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
4-amino-2-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 116647923
ethane;2-(2-nitrophenyl)-1,3-oxazole
CID 91192753
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine?
The IUPAC name of 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine (CID 115531749) is 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine?
The canonical SMILES for 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine is COC(OC)c1ccnc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine?
The InChIKey is MVCPNUOBUULDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-19-13(20-2)10-7-8-14-12(15-10)9-5-3-4-6-11(9)16(17)18/h3-8,13H,1-2H3.
What are the key properties of 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine?
4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine has a molecular weight of 275.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2-(2-nitrophenyl)pyrimidine is sourced from PubChem (CID 115531749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).