(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

C17H20N4O5 — CID 53234790

IUPAC(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16N4O.C4H4O4/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h4-9H,1-3H3,(H,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHJZIJUHYRZUPK-WLHGVMLRSA-N
MW360.37 g/mol
LogP2.08
Rot. Bonds6

About (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 53234790) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID53234790
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H16N4O.C4H4O4/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h4-9H,1-3H3,(H,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHJZIJUHYRZUPK-WLHGVMLRSA-N
XLogP2.08
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (CID 53234790) is (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is COc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is ZHJZIJUHYRZUPK-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H16N4O.C4H4O4/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-3(6)1-2-4(7)8/h4-9H,1-3H3,(H,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 360.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 53234790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).