N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide

C18H17ClN4O3 — CID 178016320

IUPACN-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
SMILESC=CC(=O)N1CCOCC1c1cc(Cl)cc(NC(=O)c2ncccn2)c1
InChIInChI=1S/C18H17ClN4O3/c1-2-16(24)23-6-7-26-11-15(23)12-8-13(19)10-14(9-12)22-18(25)17-20-4-3-5-21-17/h2-5,8-10,15H,1,6-7,11H2,(H,22,25)
InChIKeyOMWUWMBDQNZRKH-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.47
Rot. Bonds4

About N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide

N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide (PubChem CID 178016320) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
PubChem CID178016320
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC NameN-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
SMILESC=CC(=O)N1CCOCC1c1cc(Cl)cc(NC(=O)c2ncccn2)c1
InChIInChI=1S/C18H17ClN4O3/c1-2-16(24)23-6-7-26-11-15(23)12-8-13(19)10-14(9-12)22-18(25)17-20-4-3-5-21-17/h2-5,8-10,15H,1,6-7,11H2,(H,22,25)
InChIKeyOMWUWMBDQNZRKH-UHFFFAOYSA-N
XLogP2.47
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.47
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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Related Compounds

1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
CID 178181793
1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
CID 177023442
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
N-(4-chlorophenyl)pyrimidine-2-carboxamide
CID 56724074
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-(3-methylmorpholin-4-yl)prop-2-en-1-one;prop-1-ene
CID 171499293
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide (CID 178016320) is N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide is C=CC(=O)N1CCOCC1c1cc(Cl)cc(NC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide?
The InChIKey is OMWUWMBDQNZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-2-16(24)23-6-7-26-11-15(23)12-8-13(19)10-14(9-12)22-18(25)17-20-4-3-5-21-17/h2-5,8-10,15H,1,6-7,11H2,(H,22,25).
What are the key properties of N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide?
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide has a molecular weight of 372.81 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 178016320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).