ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C15H13BrN4O3 — CID 53008054

IUPACethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(Br)c2)c2c(C)noc2n1
InChIInChI=1S/C15H13BrN4O3/c1-3-22-15(21)13-18-12(11-8(2)20-23-14(11)19-13)17-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyHCRHZWKDYVAWMP-UHFFFAOYSA-N
MW377.20 g/mol
LogP3.61
Rot. Bonds4

About ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53008054) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53008054
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Nameethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(Br)c2)c2c(C)noc2n1
InChIInChI=1S/C15H13BrN4O3/c1-3-22-15(21)13-18-12(11-8(2)20-23-14(11)19-13)17-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyHCRHZWKDYVAWMP-UHFFFAOYSA-N
XLogP3.61
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[(4-chlorophenyl)amino]-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 16028737
Ethyl 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 16028736
PAT1inh-A0030
CID 46349766
Ethyl 4-{[(4-fluorophenyl)methyl]amino}-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349775
Ethyl 3-methyl-4-({4-[(4-methylpiperidin-1-YL)methyl]phenyl}amino)-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349828
Ethyl 4-[(2,3-dimethylphenyl)amino]-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 46349845
Ethyl 3-methyl-4-[(2-methylphenyl)amino]-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 53000485
Ethyl 4-(benzylamino)-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 53000495
Ethyl 3-methyl-4-[(3-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53000503
Ethyl 4-{[(2-fluorophenyl)methyl]amino}-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 53000517
Ethyl 4-{[(3-bromophenyl)methyl]amino}-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 53000522
Ethyl 4-{[(3-fluorophenyl)methyl]amino}-3-methyl-[1,2]oxazolo[5,4-D]pyrimidine-6-carboxylate
CID 53000524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53008054) is ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(Nc2cccc(Br)c2)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is HCRHZWKDYVAWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c1-3-22-15(21)13-18-12(11-8(2)20-23-14(11)19-13)17-10-6-4-5-9(16)7-10/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 377.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53008054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).