2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

C20H23ClN4OS — CID 42764716

IUPAC2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCC(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23ClN4OS/c1-5-9-25(10-6-2)18-12-17(21)23-20(24-18)27-13-19(26)22-16-8-7-14(3)15(4)11-16/h5-8,11-12H,1-2,9-10,13H2,3-4H3,(H,22,26)
InChIKeyGFALDSPAWAIIDL-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.66
Rot. Bonds9

About 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide

2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 42764716) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID42764716
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCC(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23ClN4OS/c1-5-9-25(10-6-2)18-12-17(21)23-20(24-18)27-13-19(26)22-16-8-7-14(3)15(4)11-16/h5-8,11-12H,1-2,9-10,13H2,3-4H3,(H,22,26)
InChIKeyGFALDSPAWAIIDL-UHFFFAOYSA-N
XLogP4.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 21371621
N-(3,4-dimethylphenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 1242723
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 7856042
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17301314
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2047451
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (CID 42764716) is 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is C=CCN(CC=C)c1cc(Cl)nc(SCC(=O)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is GFALDSPAWAIIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-5-9-25(10-6-2)18-12-17(21)23-20(24-18)27-13-19(26)22-16-8-7-14(3)15(4)11-16/h5-8,11-12H,1-2,9-10,13H2,3-4H3,(H,22,26).
What are the key properties of 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 402.95 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 42764716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).