2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde

C16H18ClN3O3S — CID 174453788

IUPAC2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde
SMILESCOc1ccc(CNc2nc(SC)ncc2C(C=O)OC)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-22-13-5-4-10(6-12(13)17)7-18-15-11(14(9-21)23-2)8-19-16(20-15)24-3/h4-6,8-9,14H,7H2,1-3H3,(H,18,19,20)
InChIKeyRQGJOMRNAKMAJE-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.36
Rot. Bonds8

About 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde (PubChem CID 174453788) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde
PubChem CID174453788
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde
SMILESCOc1ccc(CNc2nc(SC)ncc2C(C=O)OC)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-22-13-5-4-10(6-12(13)17)7-18-15-11(14(9-21)23-2)8-19-16(20-15)24-3/h4-6,8-9,14H,7H2,1-3H3,(H,18,19,20)
InChIKeyRQGJOMRNAKMAJE-UHFFFAOYSA-N
XLogP3.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 67549951
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
N-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 133378421
N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 141056385
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-ethoxyphthalazin-1-amine
CID 22004351
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
2-[(tert-butylamino)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carbaldehyde
CID 123587047
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde?
The IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde (CID 174453788) is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde.
What is the SMILES notation for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde?
The canonical SMILES for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde is COc1ccc(CNc2nc(SC)ncc2C(C=O)OC)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde?
The InChIKey is RQGJOMRNAKMAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-22-13-5-4-10(6-12(13)17)7-18-15-11(14(9-21)23-2)8-19-16(20-15)24-3/h4-6,8-9,14H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde?
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde has a molecular weight of 367.86 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde is sourced from PubChem (CID 174453788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).