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

C17H18N4O3 — CID 46349816

IUPACethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(C)cc2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)15-19-14(13-11(3)21-24-16(13)20-15)18-9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMSIQAPNEUHVQCC-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349816) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID46349816
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(C)cc2)c2c(C)noc2n1
InChIInChI=1S/C17H18N4O3/c1-4-23-17(22)15-19-14(13-11(3)21-24-16(13)20-15)18-9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyMSIQAPNEUHVQCC-UHFFFAOYSA-N
XLogP3.02
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-methyl-4-[(4-propan-2-yloxyphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086530
ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53000501
ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 92726131
ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 46349829
ethyl 4-(3-bromoanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53008054
ethyl 3-(4-methylphenyl)-4-(2-phenylpropylamino)-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086561
ethyl 4-[(2-ethoxyphenyl)methylamino]-3-ethyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086555
ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53008055
ethyl 3-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 46349810
ethyl 6,7-dimethyl-3-[(4-methylphenyl)methylamino]quinoxaline-2-carboxylate
CID 39886314
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349816) is ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCc2ccc(C)cc2)c2c(C)noc2n1.
What is the InChIKey of ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is MSIQAPNEUHVQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-23-17(22)15-19-14(13-11(3)21-24-16(13)20-15)18-9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(4-methylphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).