4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde

C14H18N4O7S2 — CID 162222851

IUPAC4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde
SMILESCOC(OC)c1ccnc(S(C)(=O)=O)n1.CS(=O)(=O)c1nccc(C=O)n1
InChIInChI=1S/C8H12N2O4S.C6H6N2O3S/c1-13-7(14-2)6-4-5-9-8(10-6)15(3,11)12;1-12(10,11)6-7-3-2-5(4-9)8-6/h4-5,7H,1-3H3;2-4H,1H3
InChIKeyZUJAIBBONXOMQQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.14
Rot. Bonds6

About 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde

4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde (PubChem CID 162222851) has the molecular formula C14H18N4O7S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde
PubChem CID162222851
Molecular FormulaC14H18N4O7S2
Molecular Weight418.45 g/mol
Exact Mass418.06
IUPAC Name4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde
SMILESCOC(OC)c1ccnc(S(C)(=O)=O)n1.CS(=O)(=O)c1nccc(C=O)n1
InChIInChI=1S/C8H12N2O4S.C6H6N2O3S/c1-13-7(14-2)6-4-5-9-8(10-6)15(3,11)12;1-12(10,11)6-7-3-2-5(4-9)8-6/h4-5,7H,1-3H3;2-4H,1H3
InChIKeyZUJAIBBONXOMQQ-UHFFFAOYSA-N
XLogP-0.14
TPSA155.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(dimethoxymethyl)-2-methoxypyrimidine;2-methoxypyrimidine-4-carbaldehyde
CID 159479769
1-(2-methylsulfonylpyrimidin-4-yl)ethanamine
CID 84670120
2-amino-2-(2-methylsulfonylpyrimidin-4-yl)acetic acid
CID 84694364
2-amino-2-(2-methylsulfonylpyrimidin-4-yl)ethanol
CID 84682670
4-(dimethoxymethyl)-2-(1-methoxyethyl)pyrimidine
CID 115531727
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
sodium 4-(dimethoxymethyl)-2-methylsulfanylpyrimidine
CID 22722063
methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate
CID 155375764
4-(dimethoxymethyl)-2-(1-methoxycyclobutyl)pyrimidine
CID 116731031
4-(dimethoxymethyl)-2-(pyridin-4-ylmethyl)pyrimidine
CID 115531673
4-(dimethoxymethyl)-2-phenylpyrimidine
CID 79020331
4-(4-fluorophenoxy)-2-methylsulfonylpyrimidine
CID 141073183

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde?
The IUPAC name of 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde (CID 162222851) is 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde?
The canonical SMILES for 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde is COC(OC)c1ccnc(S(C)(=O)=O)n1.CS(=O)(=O)c1nccc(C=O)n1.
What is the InChIKey of 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde?
The InChIKey is ZUJAIBBONXOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S.C6H6N2O3S/c1-13-7(14-2)6-4-5-9-8(10-6)15(3,11)12;1-12(10,11)6-7-3-2-5(4-9)8-6/h4-5,7H,1-3H3;2-4H,1H3.
What are the key properties of 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde?
4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde has a molecular weight of 418.45 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2-methylsulfonylpyrimidine;2-methylsulfonylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 162222851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).