tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate

C19H20BrFN4O2 — CID 118974293

IUPACtert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)Cc2ncncc21
InChIInChI=1S/C19H20BrFN4O2/c1-18(2,3)27-17(26)24-16-12-9-22-10-23-15(12)8-19(4,25-16)13-7-11(20)5-6-14(13)21/h5-7,9-10H,8H2,1-4H3,(H,24,25,26)/t19-/m0/s1
InChIKeyBVPGOEOGZIQTOZ-IBGZPJMESA-N
MW435.30 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate

tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate (PubChem CID 118974293) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
PubChem CID118974293
Molecular FormulaC19H20BrFN4O2
Molecular Weight435.30 g/mol
Exact Mass434.08
IUPAC Nametert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)Cc2ncncc21
InChIInChI=1S/C19H20BrFN4O2/c1-18(2,3)27-17(26)24-16-12-9-22-10-23-15(12)8-19(4,25-16)13-7-11(20)5-6-14(13)21/h5-7,9-10H,8H2,1-4H3,(H,24,25,26)/t19-/m0/s1
InChIKeyBVPGOEOGZIQTOZ-IBGZPJMESA-N
XLogP4.12
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate (CID 118974293) is tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(Br)ccc2F)Cc2ncncc21.
What is the InChIKey of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
The InChIKey is BVPGOEOGZIQTOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-18(2,3)27-17(26)24-16-12-9-22-10-23-15(12)8-19(4,25-16)13-7-11(20)5-6-14(13)21/h5-7,9-10H,8H2,1-4H3,(H,24,25,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate?
tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate has a molecular weight of 435.30 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-7-(5-bromo-2-fluorophenyl)-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 118974293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).