2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide

C21H18ClF2N5O3 — CID 162533773

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H18ClF2N5O3/c22-7-18(30)29(16-3-1-13(2-4-16)17-10-27-12-32-17)19(14-8-25-11-26-9-14)20(31)28-15-5-21(23,24)6-15/h1-4,8-12,15,19H,5-7H2,(H,28,31)
InChIKeyVDCVNLQJRBQFND-UHFFFAOYSA-N
MW461.86 g/mol
LogP3.36
Rot. Bonds7

About 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533773) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533773
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H18ClF2N5O3/c22-7-18(30)29(16-3-1-13(2-4-16)17-10-27-12-32-17)19(14-8-25-11-26-9-14)20(31)28-15-5-21(23,24)6-15/h1-4,8-12,15,19H,5-7H2,(H,28,31)
InChIKeyVDCVNLQJRBQFND-UHFFFAOYSA-N
XLogP3.36
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-cyclopropyl-2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 44464266
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 122180038
(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166627709
4-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118394982
4-{5-[3-Methy1-5-(4-trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395093
4-{5-[3-Morpholin-4-ylmethy1-5-(4-trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395099
4-{5-[2-Fluoro-5-(4-methyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395109
5-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-5,8-diaza-spiro[3.5]nonan-9-one
CID 118395112
WO2021219089, INSCoV-501I
CID 162533609
WO2021219089, INSCoV-537I
CID 162533701
WO2021219089, INCoV-600B
CID 162533754
WO2021219089, INCoV-600B (1A)
CID 162533757

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide (CID 162533773) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is VDCVNLQJRBQFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c22-7-18(30)29(16-3-1-13(2-4-16)17-10-27-12-32-17)19(14-8-25-11-26-9-14)20(31)28-15-5-21(23,24)6-15/h1-4,8-12,15,19H,5-7H2,(H,28,31).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 461.86 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclobutyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).