(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide

C23H23Br2N3O3 — CID 15423817

IUPAC(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@H](CC)N(c3ccc(Br)cc3)C(=O)N21
InChIInChI=1S/C23H23Br2N3O3/c1-3-17-13-31-22-20(21(29)26-16-9-5-14(24)6-10-16)19(4-2)27(23(30)28(17)22)18-11-7-15(25)8-12-18/h5-12,17,19H,3-4,13H2,1-2H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyAENGUCWTBURMLD-MJGOQNOKSA-N
MW549.26 g/mol
LogP5.89
Rot. Bonds5

About (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide

(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (PubChem CID 15423817) has the molecular formula C23H23Br2N3O3 and a molecular weight of 549.26 g/mol. Its IUPAC name is (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
PubChem CID15423817
Molecular FormulaC23H23Br2N3O3
Molecular Weight549.26 g/mol
Exact Mass547.01
IUPAC Name(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@H](CC)N(c3ccc(Br)cc3)C(=O)N21
InChIInChI=1S/C23H23Br2N3O3/c1-3-17-13-31-22-20(21(29)26-16-9-5-14(24)6-10-16)19(4-2)27(23(30)28(17)22)18-11-7-15(25)8-12-18/h5-12,17,19H,3-4,13H2,1-2H3,(H,26,29)/t17-,19+/m1/s1
InChIKeyAENGUCWTBURMLD-MJGOQNOKSA-N
XLogP5.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.26
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide with MolForge

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Related Compounds

(3R,7R)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 11092843
(3R,7R)-3,7-diethyl-5-oxo-N,6-diphenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423816
7-(4-bromo-2-fluoroanilino)-N-(2-methoxyethyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 44469086
7-(4-bromo-2-fluoroanilino)-N-(2-methoxyethyl)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 44469348
(2Z)-2-(1-anilino-1-oxopropan-2-ylidene)-N-phenyl-1,3-oxazolidine-3-carboxamide
CID 134921402
(3R,7S)-3-ethyl-7-methyl-5-oxo-N,6-diphenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423809
(3R,7R)-3-ethyl-7-methyl-5-oxo-N,6-diphenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423810
(3R,7S)-N,6-bis(4-bromophenyl)-3-ethyl-7-methyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423811
(3R,7R)-N,6-bis(4-bromophenyl)-3-ethyl-7-methyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423812
(3R,7R)-N,6-bis(4-bromophenyl)-3-ethyl-5-oxo-7-phenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 101938968
5-(4-Bromoanilino)-3-(2-methoxyethyl)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 59717007
(3R,7S)-3,7-diethyl-5-oxo-N,6-diphenyl-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide
CID 15423815

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The IUPAC name of (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide (CID 15423817) is (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide is CC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@H](CC)N(c3ccc(Br)cc3)C(=O)N21.
What is the InChIKey of (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
The InChIKey is AENGUCWTBURMLD-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H23Br2N3O3/c1-3-17-13-31-22-20(21(29)26-16-9-5-14(24)6-10-16)19(4-2)27(23(30)28(17)22)18-11-7-15(25)8-12-18/h5-12,17,19H,3-4,13H2,1-2H3,(H,26,29)/t17-,19+/m1/s1.
What are the key properties of (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide?
(3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide has a molecular weight of 549.26 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-N,6-bis(4-bromophenyl)-3,7-diethyl-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[3,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 15423817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).