1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

C18H18ClN3O3 — CID 171499419

IUPAC1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cc(OC)ncn2)c1
InChIInChI=1S/C18H18ClN3O3/c1-3-18(23)22-4-5-25-10-16(22)13-6-12(7-14(19)8-13)15-9-17(24-2)21-11-20-15/h3,6-9,11,16H,1,4-5,10H2,2H3/t16-/m0/s1
InChIKeyNVHIZOQOQODXHR-INIZCTEOSA-N
MW359.81 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 171499419) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID171499419
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cc(OC)ncn2)c1
InChIInChI=1S/C18H18ClN3O3/c1-3-18(23)22-4-5-25-10-16(22)13-6-12(7-14(19)8-13)15-9-17(24-2)21-11-20-15/h3,6-9,11,16H,1,4-5,10H2,2H3/t16-/m0/s1
InChIKeyNVHIZOQOQODXHR-INIZCTEOSA-N
XLogP2.89
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (CID 171499419) is 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cc(OC)ncn2)c1.
What is the InChIKey of 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is NVHIZOQOQODXHR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-3-18(23)22-4-5-25-10-16(22)13-6-12(7-14(19)8-13)15-9-17(24-2)21-11-20-15/h3,6-9,11,16H,1,4-5,10H2,2H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 359.81 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).