3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H22N4O2S2 — CID 3343385

IUPAC3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C19H22N4O2S2/c1-4-5-6-9-20-16-13(10-14-18(25)22(3)19(26)27-14)17(24)23-11-12(2)7-8-15(23)21-16/h7-8,10-11,20H,4-6,9H2,1-3H3
InChIKeyIBHDTYSULGLSQM-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.44
Rot. Bonds6

About 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3343385) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3343385
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C)C1=O
InChIInChI=1S/C19H22N4O2S2/c1-4-5-6-9-20-16-13(10-14-18(25)22(3)19(26)27-14)17(24)23-11-12(2)7-8-15(23)21-16/h7-8,10-11,20H,4-6,9H2,1-3H3
InChIKeyIBHDTYSULGLSQM-UHFFFAOYSA-N
XLogP3.44
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3358530
3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3383903
(5E)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529591
(5Z)-3-methyl-5-[[7-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060784
(5E)-3-butyl-5-[[2-(2-hydroxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529458
(5E)-3-[(4-fluorophenyl)methyl]-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805803
(5E)-5-[[2-(hexylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805800
(5E)-3-methyl-5-[[9-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529398
(5E)-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529508
3-butyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3468836
(5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529422
5-[[4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348564

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3343385) is 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(C)C1=O.
What is the InChIKey of 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IBHDTYSULGLSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-4-5-6-9-20-16-13(10-14-18(25)22(3)19(26)27-14)17(24)23-11-12(2)7-8-15(23)21-16/h7-8,10-11,20H,4-6,9H2,1-3H3.
What are the key properties of 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3343385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).