(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

C22H21Br2N3O3 — CID 15423812

IUPAC(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
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@@H](C)N(c3ccc(Br)cc3)C(=O)N21
InChIInChI=1S/C22H21Br2N3O3/c1-3-17-12-30-21-19(20(28)25-16-8-4-14(23)5-9-16)13(2)26(22(29)27(17)21)18-10-6-15(24)7-11-18/h4-11,13,17H,3,12H2,1-2H3,(H,25,28)/t13-,17-/m1/s1
InChIKeyDUAHMPQQAAIICL-CXAGYDPISA-N
MW535.24 g/mol
LogP5.50
Rot. Bonds4

About (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

(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 (PubChem CID 15423812) has the molecular formula C22H21Br2N3O3 and a molecular weight of 535.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15423812
Molecular FormulaC22H21Br2N3O3
Molecular Weight535.24 g/mol
Exact Mass532.99
IUPAC Name(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
SMILESCC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@@H](C)N(c3ccc(Br)cc3)C(=O)N21
InChIInChI=1S/C22H21Br2N3O3/c1-3-17-12-30-21-19(20(28)25-16-8-4-14(23)5-9-16)13(2)26(22(29)27(17)21)18-10-6-15(24)7-11-18/h4-11,13,17H,3,12H2,1-2H3,(H,25,28)/t13-,17-/m1/s1
InChIKeyDUAHMPQQAAIICL-CXAGYDPISA-N
XLogP5.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.24
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1COC2=C(C(=O)Nc3ccc(Br)cc3)[C@@H](C)N(c3ccc(Br)cc3)C(=O)N21.
What is the InChIKey of (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?
The InChIKey is DUAHMPQQAAIICL-CXAGYDPISA-N. The full InChI is InChI=1S/C22H21Br2N3O3/c1-3-17-12-30-21-19(20(28)25-16-8-4-14(23)5-9-16)13(2)26(22(29)27(17)21)18-10-6-15(24)7-11-18/h4-11,13,17H,3,12H2,1-2H3,(H,25,28)/t13-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.24 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).