but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine

C14H19ClN4O4 — CID 173318770

IUPACbut-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2ccnc(Cl)n2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H15ClN4.C4H4O4/c1-10(12)3-6-15(7-4-10)8-2-5-13-9(11)14-8;5-3(6)1-2-4(7)8/h2,5H,3-4,6-7,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVYQOMUKDXOUGIJ-UHFFFAOYSA-N
MW342.78 g/mol
LogP1.16
Rot. Bonds3

About but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine

but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine (PubChem CID 173318770) has the molecular formula C14H19ClN4O4 and a molecular weight of 342.78 g/mol. Its IUPAC name is but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine
PubChem CID173318770
Molecular FormulaC14H19ClN4O4
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Namebut-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2ccnc(Cl)n2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H15ClN4.C4H4O4/c1-10(12)3-6-15(7-4-10)8-2-5-13-9(11)14-8;5-3(6)1-2-4(7)8/h2,5H,3-4,6-7,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyVYQOMUKDXOUGIJ-UHFFFAOYSA-N
XLogP1.16
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine?
The IUPAC name of but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine (CID 173318770) is but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine.
What is the SMILES notation for but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine?
The canonical SMILES for but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine is CC1(N)CCN(c2ccnc(Cl)n2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine?
The InChIKey is VYQOMUKDXOUGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4.C4H4O4/c1-10(12)3-6-15(7-4-10)8-2-5-13-9(11)14-8;5-3(6)1-2-4(7)8/h2,5H,3-4,6-7,12H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine?
but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine has a molecular weight of 342.78 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-amine is sourced from PubChem (CID 173318770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).