(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine

C20H29N5O5S — CID 70513481

IUPAC(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
SMILESCN1CCN(c2nc3c(c(N4CCOCC4)n2)SCCC3)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H25N5OS.C4H4O4/c1-19-4-6-21(7-5-19)16-17-13-3-2-12-23-14(13)15(18-16)20-8-10-22-11-9-20;5-3(6)1-2-4(7)8/h2-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCQQDSRVXJXCBJW-BTJKTKAUSA-N
MW451.55 g/mol
LogP0.82
Rot. Bonds4

About (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine

(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 70513481) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID70513481
Molecular FormulaC20H29N5O5S
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC Name(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
SMILESCN1CCN(c2nc3c(c(N4CCOCC4)n2)SCCC3)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H25N5OS.C4H4O4/c1-19-4-6-21(7-5-19)16-17-13-3-2-12-23-14(13)15(18-16)20-8-10-22-11-9-20;5-3(6)1-2-4(7)8/h2-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCQQDSRVXJXCBJW-BTJKTKAUSA-N
XLogP0.82
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde
CID 13073801
N-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 83283735
(3-methoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 83283739
4-[4-chloro-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 62868686
4-(4-methyl-1,4-diazepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80750111
4-[5-fluoro-4-[4-(4-methylphenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 58320503
4-(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 151274683
(2-morpholin-4-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-thiophen-2-ylmethanone
CID 46050995
4-[6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]morpholine
CID 139592902
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxolane-2-carboxamide
CID 121137056
[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324359
7-ethyl-8-morpholin-4-yl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 53003151

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine (CID 70513481) is (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine is CN1CCN(c2nc3c(c(N4CCOCC4)n2)SCCC3)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is CQQDSRVXJXCBJW-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H25N5OS.C4H4O4/c1-19-4-6-21(7-5-19)16-17-13-3-2-12-23-14(13)15(18-16)20-8-10-22-11-9-20;5-3(6)1-2-4(7)8/h2-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
(Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 451.55 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 70513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).