4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide

C24H31ClN4OS — CID 3907363

IUPAC4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCCCC)cc2)n1
InChIInChI=1S/C24H31ClN4OS/c1-4-7-8-9-14-26-23(30)20-12-10-19(11-13-20)18-31-24-27-21(25)17-22(28-24)29(15-5-2)16-6-3/h5-6,10-13,17H,2-4,7-9,14-16,18H2,1H3,(H,26,30)
InChIKeyKSYYBBHHVJPMDC-UHFFFAOYSA-N
MW459.06 g/mol
LogP5.91
Rot. Bonds14

About 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide (PubChem CID 3907363) has the molecular formula C24H31ClN4OS and a molecular weight of 459.06 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
PubChem CID3907363
Molecular FormulaC24H31ClN4OS
Molecular Weight459.06 g/mol
Exact Mass458.19
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCCCC)cc2)n1
InChIInChI=1S/C24H31ClN4OS/c1-4-7-8-9-14-26-23(30)20-12-10-19(11-13-20)18-31-24-27-21(25)17-22(28-24)29(15-5-2)16-6-3/h5-6,10-13,17H,2-4,7-9,14-16,18H2,1H3,(H,26,30)
InChIKeyKSYYBBHHVJPMDC-UHFFFAOYSA-N
XLogP5.91
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42764565
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide (CID 3907363) is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide is C=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCCCCC)cc2)n1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
The InChIKey is KSYYBBHHVJPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4OS/c1-4-7-8-9-14-26-23(30)20-12-10-19(11-13-20)18-31-24-27-21(25)17-22(28-24)29(15-5-2)16-6-3/h5-6,10-13,17H,2-4,7-9,14-16,18H2,1H3,(H,26,30).
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide?
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide has a molecular weight of 459.06 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide is sourced from PubChem (CID 3907363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).