4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

C27H35N5O2S — CID 145395896

IUPAC4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCNCC(OCc1cccc(CN(C)CCN(C)c2nc(SC)ncc2C=O)c1)c1ccccc1
InChIInChI=1S/C27H35N5O2S/c1-28-17-25(23-11-6-5-7-12-23)34-20-22-10-8-9-21(15-22)18-31(2)13-14-32(3)26-24(19-33)16-29-27(30-26)35-4/h5-12,15-16,19,25,28H,13-14,17-18,20H2,1-4H3
InChIKeyDDJHGXLWYZUFLA-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.06
Rot. Bonds14

About 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 145395896) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID145395896
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCNCC(OCc1cccc(CN(C)CCN(C)c2nc(SC)ncc2C=O)c1)c1ccccc1
InChIInChI=1S/C27H35N5O2S/c1-28-17-25(23-11-6-5-7-12-23)34-20-22-10-8-9-21(15-22)18-31(2)13-14-32(3)26-24(19-33)16-29-27(30-26)35-4/h5-12,15-16,19,25,28H,13-14,17-18,20H2,1-4H3
InChIKeyDDJHGXLWYZUFLA-UHFFFAOYSA-N
XLogP4.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 145395896) is 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is CNCC(OCc1cccc(CN(C)CCN(C)c2nc(SC)ncc2C=O)c1)c1ccccc1.
What is the InChIKey of 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is DDJHGXLWYZUFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-28-17-25(23-11-6-5-7-12-23)34-20-22-10-8-9-21(15-22)18-31(2)13-14-32(3)26-24(19-33)16-29-27(30-26)35-4/h5-12,15-16,19,25,28H,13-14,17-18,20H2,1-4H3.
What are the key properties of 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 493.68 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-[methyl-[[3-[[2-(methylamino)-1-phenylethoxy]methyl]phenyl]methyl]amino]ethyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 145395896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).