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

C24H23N5O3 — CID 127044265

IUPAC1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H23N5O3/c1-2-20(30)28-12-14-29(15-13-28)24-21(23(25)26-16-27-24)22(31)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H2,25,26,27)
InChIKeyWWSYZDOYYGJBPV-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.92
Rot. Bonds6

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

1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 127044265) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID127044265
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C24H23N5O3/c1-2-20(30)28-12-14-29(15-13-28)24-21(23(25)26-16-27-24)22(31)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H2,25,26,27)
InChIKeyWWSYZDOYYGJBPV-UHFFFAOYSA-N
XLogP2.92
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.92
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-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 127044265) is 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WWSYZDOYYGJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-20(30)28-12-14-29(15-13-28)24-21(23(25)26-16-27-24)22(31)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H2,25,26,27).
What are the key properties of 1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 429.48 g/mol, XLogP of 2.92, 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-phenoxybenzoyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 127044265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).