1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C20H23N5O3 — CID 127044597

IUPAC1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-3-16(26)24-9-11-25(12-10-24)20-17(19(21)22-13-23-20)18(27)14-5-7-15(8-6-14)28-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H2,21,22,23)
InChIKeyACJQBXFELOSPGH-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.52
Rot. Bonds6

About 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 127044597) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID127044597
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-3-16(26)24-9-11-25(12-10-24)20-17(19(21)22-13-23-20)18(27)14-5-7-15(8-6-14)28-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H2,21,22,23)
InChIKeyACJQBXFELOSPGH-UHFFFAOYSA-N
XLogP1.52
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 127044597) is 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ACJQBXFELOSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-16(26)24-9-11-25(12-10-24)20-17(19(21)22-13-23-20)18(27)14-5-7-15(8-6-14)28-4-2/h3,5-8,13H,1,4,9-12H2,2H3,(H2,21,22,23).
What are the key properties of 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-(4-ethoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 127044597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).