(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

C20H29N3O5 — CID 16640305

IUPAC(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(O)/C=C\C(=O)O.O=c1[nH]c(CN2CCCCC2)ncc1C1CCCCC1
InChIInChI=1S/C16H25N3O.C4H4O4/c20-16-14(13-7-3-1-4-8-13)11-17-15(18-16)12-19-9-5-2-6-10-19;5-3(6)1-2-4(7)8/h11,13H,1-10,12H2,(H,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQLIYSENWPZAVDK-BTJKTKAUSA-N
MW391.47 g/mol
LogP2.52
Rot. Bonds5

About (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 16640305) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID16640305
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(O)/C=C\C(=O)O.O=c1[nH]c(CN2CCCCC2)ncc1C1CCCCC1
InChIInChI=1S/C16H25N3O.C4H4O4/c20-16-14(13-7-3-1-4-8-13)11-17-15(18-16)12-19-9-5-2-6-10-19;5-3(6)1-2-4(7)8/h11,13H,1-10,12H2,(H,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQLIYSENWPZAVDK-BTJKTKAUSA-N
XLogP2.52
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (CID 16640305) is (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is O=C(O)/C=C\C(=O)O.O=c1[nH]c(CN2CCCCC2)ncc1C1CCCCC1.
What is the InChIKey of (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is QLIYSENWPZAVDK-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H25N3O.C4H4O4/c20-16-14(13-7-3-1-4-8-13)11-17-15(18-16)12-19-9-5-2-6-10-19;5-3(6)1-2-4(7)8/h11,13H,1-10,12H2,(H,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 391.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 16640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).