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

C21H20ClN5O4 — CID 162533766

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide
SMILESO=C(N[C@H]1CCOC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H20ClN5O4/c22-7-19(28)27(17-3-1-14(2-4-17)18-10-25-13-31-18)20(15-8-23-12-24-9-15)21(29)26-16-5-6-30-11-16/h1-4,8-10,12-13,16,20H,5-7,11H2,(H,26,29)/t16-,20?/m0/s1
InChIKeyNSVPKIAVXOFMEZ-DJZRFWRSSA-N
MW441.88 g/mol
LogP2.35
Rot. Bonds7

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

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide (PubChem CID 162533766) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide
PubChem CID162533766
Molecular FormulaC21H20ClN5O4
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide
SMILESO=C(N[C@H]1CCOC1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C21H20ClN5O4/c22-7-19(28)27(17-3-1-14(2-4-17)18-10-25-13-31-18)20(15-8-23-12-24-9-15)21(29)26-16-5-6-30-11-16/h1-4,8-10,12-13,16,20H,5-7,11H2,(H,26,29)/t16-,20?/m0/s1
InChIKeyNSVPKIAVXOFMEZ-DJZRFWRSSA-N
XLogP2.35
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide (CID 162533766) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide is O=C(N[C@H]1CCOC1)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-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide?
The InChIKey is NSVPKIAVXOFMEZ-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c22-7-19(28)27(17-3-1-14(2-4-17)18-10-25-13-31-18)20(15-8-23-12-24-9-15)21(29)26-16-5-6-30-11-16/h1-4,8-10,12-13,16,20H,5-7,11H2,(H,26,29)/t16-,20?/m0/s1.
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide has a molecular weight of 441.88 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-[(3S)-oxolan-3-yl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).