tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C19H23BrF2N4O2 — CID 147486370

IUPACtert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(F)nc2c(F)c1Br
InChIInChI=1S/C19H23BrF2N4O2/c1-10-8-12-15(14(21)13(10)20)23-17(22)24-16(12)26-7-6-25(9-11(26)2)18(27)28-19(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-/m0/s1
InChIKeyFEQSEJCFOKZLRF-NSHDSACASA-N
MW457.32 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 147486370) has the molecular formula C19H23BrF2N4O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID147486370
Molecular FormulaC19H23BrF2N4O2
Molecular Weight457.32 g/mol
Exact Mass456.10
IUPAC Nametert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(F)nc2c(F)c1Br
InChIInChI=1S/C19H23BrF2N4O2/c1-10-8-12-15(14(21)13(10)20)23-17(22)24-16(12)26-7-6-25(9-11(26)2)18(27)28-19(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-/m0/s1
InChIKeyFEQSEJCFOKZLRF-NSHDSACASA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 147486370) is tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(F)nc2c(F)c1Br.
What is the InChIKey of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is FEQSEJCFOKZLRF-NSHDSACASA-N. The full InChI is InChI=1S/C19H23BrF2N4O2/c1-10-8-12-15(14(21)13(10)20)23-17(22)24-16(12)26-7-6-25(9-11(26)2)18(27)28-19(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-methylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 147486370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).