N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one

C19H21ClN4O3 — CID 171499263

IUPACN-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1.CC(=O)Nc1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H10ClN3O.C7H11NO2/c1-8(17)15-11-5-6-14-12(16-11)9-3-2-4-10(13)7-9;1-2-7(9)8-3-5-10-6-4-8/h2-7H,1H3,(H,14,15,16,17);2H,1,3-6H2
InChIKeyBNCFENLTRZCMED-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.79
Rot. Bonds3

About N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one

N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one (PubChem CID 171499263) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one
PubChem CID171499263
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1.CC(=O)Nc1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H10ClN3O.C7H11NO2/c1-8(17)15-11-5-6-14-12(16-11)9-3-2-4-10(13)7-9;1-2-7(9)8-3-5-10-6-4-8/h2-7H,1H3,(H,14,15,16,17);2H,1,3-6H2
InChIKeyBNCFENLTRZCMED-UHFFFAOYSA-N
XLogP2.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one (CID 171499263) is N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one is C=CC(=O)N1CCOCC1.CC(=O)Nc1ccnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is BNCFENLTRZCMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O.C7H11NO2/c1-8(17)15-11-5-6-14-12(16-11)9-3-2-4-10(13)7-9;1-2-7(9)8-3-5-10-6-4-8/h2-7H,1H3,(H,14,15,16,17);2H,1,3-6H2.
What are the key properties of N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one?
N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 388.86 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 171499263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).