3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide

C26H27ClN4OS — CID 3966326

IUPAC3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)NC(C)c3ccccc3)c2)n1
InChIInChI=1S/C26H27ClN4OS/c1-4-14-31(15-5-2)24-17-23(27)29-26(30-24)33-18-20-10-9-13-22(16-20)25(32)28-19(3)21-11-7-6-8-12-21/h4-13,16-17,19H,1-2,14-15,18H2,3H3,(H,28,32)
InChIKeyPYLPJFZVSNXAEF-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.09
Rot. Bonds11

About 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide

3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide (PubChem CID 3966326) has the molecular formula C26H27ClN4OS and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
PubChem CID3966326
Molecular FormulaC26H27ClN4OS
Molecular Weight479.05 g/mol
Exact Mass478.16
IUPAC Name3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)NC(C)c3ccccc3)c2)n1
InChIInChI=1S/C26H27ClN4OS/c1-4-14-31(15-5-2)24-17-23(27)29-26(30-24)33-18-20-10-9-13-22(16-20)25(32)28-19(3)21-11-7-6-8-12-21/h4-13,16-17,19H,1-2,14-15,18H2,3H3,(H,28,32)
InChIKeyPYLPJFZVSNXAEF-UHFFFAOYSA-N
XLogP6.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide 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-butan-2-ylbenzamide
CID 3292001
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
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
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93154615

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide (CID 3966326) is 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide is C=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)NC(C)c3ccccc3)c2)n1.
What is the InChIKey of 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
The InChIKey is PYLPJFZVSNXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4OS/c1-4-14-31(15-5-2)24-17-23(27)29-26(30-24)33-18-20-10-9-13-22(16-20)25(32)28-19(3)21-11-7-6-8-12-21/h4-13,16-17,19H,1-2,14-15,18H2,3H3,(H,28,32).
What are the key properties of 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide?
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide has a molecular weight of 479.05 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 3966326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).