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

C25H26ClN5OS — CID 42764565

IUPAC4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1
InChIInChI=1S/C25H26ClN5OS/c1-3-15-31(16-4-2)23-17-22(26)29-25(30-23)33-18-19-8-10-20(11-9-19)24(32)28-14-12-21-7-5-6-13-27-21/h3-11,13,17H,1-2,12,14-16,18H2,(H,28,32)
InChIKeyAFDGNLNGXULWGF-UHFFFAOYSA-N
MW480.04 g/mol
LogP4.97
Rot. Bonds12

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

4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 42764565) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID42764565
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1
InChIInChI=1S/C25H26ClN5OS/c1-3-15-31(16-4-2)23-17-22(26)29-25(30-23)33-18-19-8-10-20(11-9-19)24(32)28-14-12-21-7-5-6-13-27-21/h3-11,13,17H,1-2,12,14-16,18H2,(H,28,32)
InChIKeyAFDGNLNGXULWGF-UHFFFAOYSA-N
XLogP4.97
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.04
LogP ≤ 54.97
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-piperidin-1-ylethyl)benzamide
CID 4010736
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 3292001
4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 42826642
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
2-chloro-6-(methylamino)-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 62171208
2-chloro-6-hydrazinyl-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 62236748
3,4-dichloro-N-(3-pyridin-2-ylpropyl)benzamide
CID 110660973

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 42764565) is 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is C=CCN(CC=C)c1cc(Cl)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is AFDGNLNGXULWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-3-15-31(16-4-2)23-17-22(26)29-25(30-23)33-18-19-8-10-20(11-9-19)24(32)28-14-12-21-7-5-6-13-27-21/h3-11,13,17H,1-2,12,14-16,18H2,(H,28,32).
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 480.04 g/mol, XLogP of 4.97, 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-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 42764565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).