ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde

C21H29N3O5S — CID 175128165

IUPACethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
SMILESCCS(=O)(=O)O.Cc1ccc([C@@H]2CCC[C@H](CNc3ncnc(C=O)c3C)O2)cc1
InChIInChI=1S/C19H23N3O2.C2H6O3S/c1-13-6-8-15(9-7-13)18-5-3-4-16(24-18)10-20-19-14(2)17(11-23)21-12-22-19;1-2-6(3,4)5/h6-9,11-12,16,18H,3-5,10H2,1-2H3,(H,20,21,22);2H2,1H3,(H,3,4,5)/t16-,18+;/m1./s1
InChIKeyDHDZFOCBXINRGQ-CLRXKPRGSA-N
MW435.55 g/mol
LogP3.52
Rot. Bonds6

About ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde

ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde (PubChem CID 175128165) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Nameethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
PubChem CID175128165
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde
SMILESCCS(=O)(=O)O.Cc1ccc([C@@H]2CCC[C@H](CNc3ncnc(C=O)c3C)O2)cc1
InChIInChI=1S/C19H23N3O2.C2H6O3S/c1-13-6-8-15(9-7-13)18-5-3-4-16(24-18)10-20-19-14(2)17(11-23)21-12-22-19;1-2-6(3,4)5/h6-9,11-12,16,18H,3-5,10H2,1-2H3,(H,20,21,22);2H2,1H3,(H,3,4,5)/t16-,18+;/m1./s1
InChIKeyDHDZFOCBXINRGQ-CLRXKPRGSA-N
XLogP3.52
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde?
The IUPAC name of ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde (CID 175128165) is ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde.
What is the SMILES notation for ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde?
The canonical SMILES for ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde is CCS(=O)(=O)O.Cc1ccc([C@@H]2CCC[C@H](CNc3ncnc(C=O)c3C)O2)cc1.
What is the InChIKey of ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde?
The InChIKey is DHDZFOCBXINRGQ-CLRXKPRGSA-N. The full InChI is InChI=1S/C19H23N3O2.C2H6O3S/c1-13-6-8-15(9-7-13)18-5-3-4-16(24-18)10-20-19-14(2)17(11-23)21-12-22-19;1-2-6(3,4)5/h6-9,11-12,16,18H,3-5,10H2,1-2H3,(H,20,21,22);2H2,1H3,(H,3,4,5)/t16-,18+;/m1./s1.
What are the key properties of ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde?
ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde has a molecular weight of 435.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;5-methyl-6-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 175128165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).