(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C23H26N4O3S — CID 160834565

IUPAC(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCOc1ccncc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1
InChIInChI=1S/C23H26N4O3S/c1-30-20-7-8-24-13-16(20)14-26-17-4-2-15(3-5-17)10-22-25-9-6-18(27-22)11-21-19(28)12-23(29)31-21/h6-9,11,13,15,17,26H,2-5,10,12,14H2,1H3/b21-11-
InChIKeyCXJVLSDJPDOYRW-NHDPSOOVSA-N
MW438.55 g/mol
LogP3.34
Rot. Bonds7

About (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 160834565) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID160834565
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESCOc1ccncc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1
InChIInChI=1S/C23H26N4O3S/c1-30-20-7-8-24-13-16(20)14-26-17-4-2-15(3-5-17)10-22-25-9-6-18(27-22)11-21-19(28)12-23(29)31-21/h6-9,11,13,15,17,26H,2-5,10,12,14H2,1H3/b21-11-
InChIKeyCXJVLSDJPDOYRW-NHDPSOOVSA-N
XLogP3.34
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[2-[[4-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157454776
(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162016801
(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161468501
(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147846771
(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148501668
bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 159014629
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-[[4-[3-(2-methoxyethoxy)propoxy]-3-pyridinyl]methyl]cyclopropanamine
CID 103405852
N-[[4-(2-ethoxyethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 81253710
(5Z)-5-[[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312788
(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58313026
N-[(4-cycloheptyloxy-3-pyridinyl)methyl]cyclopropanamine
CID 81250789

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 160834565) is (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1ccncc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.
What is the InChIKey of (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is CXJVLSDJPDOYRW-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-30-20-7-8-24-13-16(20)14-26-17-4-2-15(3-5-17)10-22-25-9-6-18(27-22)11-21-19(28)12-23(29)31-21/h6-9,11,13,15,17,26H,2-5,10,12,14H2,1H3/b21-11-.
What are the key properties of (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160834565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).