tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C19H22BrN3O2 — CID 118174453

IUPACtert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1cc(Br)ccc1-c1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22BrN3O2/c1-12-9-14(20)5-6-15(12)17-21-10-13-11-23(8-7-16(13)22-17)18(24)25-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyVMUJUUZHKFZSBD-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 118174453) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID118174453
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Nametert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1cc(Br)ccc1-c1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22BrN3O2/c1-12-9-14(20)5-6-15(12)17-21-10-13-11-23(8-7-16(13)22-17)18(24)25-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyVMUJUUZHKFZSBD-UHFFFAOYSA-N
XLogP4.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 2-(1-oxo-3H-2-benzofuran-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 122620225
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126619006
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 118174453) is tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1cc(Br)ccc1-c1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is VMUJUUZHKFZSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-12-9-14(20)5-6-15(12)17-21-10-13-11-23(8-7-16(13)22-17)18(24)25-19(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 404.31 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118174453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).