(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H23N7O3S — CID 136999988

IUPAC(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(Cc1ccccc1)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C26H23N7O3S/c1-33(15-16-7-3-2-4-8-16)22-14-17(13-20-24(35)32-26(36)37-20)28-25(31-22)27-12-11-21-29-19-10-6-5-9-18(19)23(34)30-21/h2-10,13-14H,11-12,15H2,1H3,(H,27,28,31)(H,29,30,34)(H,32,35,36)/b20-13-
InChIKeyHWHOMFNFYBPBCG-MOSHPQCFSA-N
MW513.58 g/mol
LogP3.33
Rot. Bonds8

About (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 136999988) has the molecular formula C26H23N7O3S and a molecular weight of 513.58 g/mol. Its IUPAC name is (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID136999988
Molecular FormulaC26H23N7O3S
Molecular Weight513.58 g/mol
Exact Mass513.16
IUPAC Name(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(Cc1ccccc1)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C26H23N7O3S/c1-33(15-16-7-3-2-4-8-16)22-14-17(13-20-24(35)32-26(36)37-20)28-25(31-22)27-12-11-21-29-19-10-6-5-9-18(19)23(34)30-21/h2-10,13-14H,11-12,15H2,1H3,(H,27,28,31)(H,29,30,34)(H,32,35,36)/b20-13-
InChIKeyHWHOMFNFYBPBCG-MOSHPQCFSA-N
XLogP3.33
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[4-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]-1,3,5-triazin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 136999977
(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339391
4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide
CID 123964273
2-[2-[[2-(1,3-thiazolidin-5-ylidenemethyl)pyrimidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
CID 137072838
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435
2-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-3H-quinazolin-4-one
CID 136921650
2-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]-3H-quinazolin-4-one
CID 135960513
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
(5E)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339612
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
4-N-benzyl-2-N-[2-(dimethylamino)ethyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112912954

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 136999988) is (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(Cc1ccccc1)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCc2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HWHOMFNFYBPBCG-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H23N7O3S/c1-33(15-16-7-3-2-4-8-16)22-14-17(13-20-24(35)32-26(36)37-20)28-25(31-22)27-12-11-21-29-19-10-6-5-9-18(19)23(34)30-21/h2-10,13-14H,11-12,15H2,1H3,(H,27,28,31)(H,29,30,34)(H,32,35,36)/b20-13-.
What are the key properties of (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 513.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 136999988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).