N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide

C20H22N6O4S — CID 118339352

IUPACN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCN(CCO)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N6O4S/c1-26(9-10-27)16-12-14(11-15-18(29)25-20(30)31-15)23-19(24-16)22-8-7-21-17(28)13-5-3-2-4-6-13/h2-6,11-12,27H,7-10H2,1H3,(H,21,28)(H,22,23,24)(H,25,29,30)/b15-11-
InChIKeyNUYYIZPFJAMCIR-PTNGSMBKSA-N
MW442.50 g/mol
LogP1.07
Rot. Bonds9

About N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide

N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 118339352) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID118339352
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCN(CCO)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C20H22N6O4S/c1-26(9-10-27)16-12-14(11-15-18(29)25-20(30)31-15)23-19(24-16)22-8-7-21-17(28)13-5-3-2-4-6-13/h2-6,11-12,27H,7-10H2,1H3,(H,21,28)(H,22,23,24)(H,25,29,30)/b15-11-
InChIKeyNUYYIZPFJAMCIR-PTNGSMBKSA-N
XLogP1.07
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339261
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339535
(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
(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
(5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339319
4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide
CID 123964273
(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
(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)-6-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339364
N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-methylamino]ethyl]propanamide
CID 88931966
(5E)-5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310717
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide (CID 118339352) is N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide is CN(CCO)c1cc(/C=C2\SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is NUYYIZPFJAMCIR-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-26(9-10-27)16-12-14(11-15-18(29)25-20(30)31-15)23-19(24-16)22-8-7-21-17(28)13-5-3-2-4-6-13/h2-6,11-12,27H,7-10H2,1H3,(H,21,28)(H,22,23,24)(H,25,29,30)/b15-11-.
What are the key properties of N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide?
N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 442.50 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 118339352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).