4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide

C25H32ClN5OS — CID 4010736

IUPAC4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCCCC3)cc2)n1
InChIInChI=1S/C25H32ClN5OS/c1-3-13-31(14-4-2)23-18-22(26)28-25(29-23)33-19-20-8-10-21(11-9-20)24(32)27-12-17-30-15-6-5-7-16-30/h3-4,8-11,18H,1-2,5-7,12-17,19H2,(H,27,32)
InChIKeyGYAQJPVDZPGYKQ-UHFFFAOYSA-N
MW486.09 g/mol
LogP4.82
Rot. Bonds12

About 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 4010736) has the molecular formula C25H32ClN5OS and a molecular weight of 486.09 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID4010736
Molecular FormulaC25H32ClN5OS
Molecular Weight486.09 g/mol
Exact Mass485.20
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCCCC3)cc2)n1
InChIInChI=1S/C25H32ClN5OS/c1-3-13-31(14-4-2)23-18-22(26)28-25(29-23)33-19-20-8-10-21(11-9-20)24(32)27-12-17-30-15-6-5-7-16-30/h3-4,8-11,18H,1-2,5-7,12-17,19H2,(H,27,32)
InChIKeyGYAQJPVDZPGYKQ-UHFFFAOYSA-N
XLogP4.82
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3907363
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42764565
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42764684
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 5165727
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide (CID 4010736) is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide is C=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCN3CCCCC3)cc2)n1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is GYAQJPVDZPGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5OS/c1-3-13-31(14-4-2)23-18-22(26)28-25(29-23)33-19-20-8-10-21(11-9-20)24(32)27-12-17-30-15-6-5-7-16-30/h3-4,8-11,18H,1-2,5-7,12-17,19H2,(H,27,32).
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide?
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 486.09 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 4010736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).