4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

C23H26N4O2S — CID 42824709

IUPAC4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)C)n2)cc1
InChIInChI=1S/C23H26N4O2S/c1-27(2)21-15-20(18-7-5-4-6-8-18)25-23(26-21)30-16-17-9-11-19(12-10-17)22(28)24-13-14-29-3/h4-12,15H,13-14,16H2,1-3H3,(H,24,28)
InChIKeyICJIGRMEUCUVLA-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.88
Rot. Bonds9

About 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide

4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42824709) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
PubChem CID42824709
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)C)n2)cc1
InChIInChI=1S/C23H26N4O2S/c1-27(2)21-15-20(18-7-5-4-6-8-18)25-23(26-21)30-16-17-9-11-19(12-10-17)22(28)24-13-14-29-3/h4-12,15H,13-14,16H2,1-3H3,(H,24,28)
InChIKeyICJIGRMEUCUVLA-UHFFFAOYSA-N
XLogP3.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42824836
4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42826612
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
CID 42824848
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide (CID 42824709) is 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)C)n2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is ICJIGRMEUCUVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-27(2)21-15-20(18-7-5-4-6-8-18)25-23(26-21)30-16-17-9-11-19(12-10-17)22(28)24-13-14-29-3/h4-12,15H,13-14,16H2,1-3H3,(H,24,28).
What are the key properties of 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide?
4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 422.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42824709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).