diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

C20H24N4O4 — CID 21315600

IUPACdiethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCCc1cc(NC=C(C(=O)OCC)C(=O)OCC)nc(-c2ccncc2)n1
InChIInChI=1S/C20H24N4O4/c1-4-7-15-12-17(24-18(23-15)14-8-10-21-11-9-14)22-13-16(19(25)27-5-2)20(26)28-6-3/h8-13H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyBGBCVSBTSNJUQQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.91
Rot. Bonds9

About diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 21315600) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID21315600
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namediethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCCCc1cc(NC=C(C(=O)OCC)C(=O)OCC)nc(-c2ccncc2)n1
InChIInChI=1S/C20H24N4O4/c1-4-7-15-12-17(24-18(23-15)14-8-10-21-11-9-14)22-13-16(19(25)27-5-2)20(26)28-6-3/h8-13H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyBGBCVSBTSNJUQQ-UHFFFAOYSA-N
XLogP2.91
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate (CID 21315600) is diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is CCCc1cc(NC=C(C(=O)OCC)C(=O)OCC)nc(-c2ccncc2)n1.
What is the InChIKey of diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is BGBCVSBTSNJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-7-15-12-17(24-18(23-15)14-8-10-21-11-9-14)22-13-16(19(25)27-5-2)20(26)28-6-3/h8-13H,4-7H2,1-3H3,(H,22,23,24).
What are the key properties of diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 384.44 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-propyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 21315600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).