tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate

C20H21ClFN5O3 — CID 141458979

IUPACtert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cn1
InChIInChI=1S/C20H21ClFN5O3/c1-11(24-19(29)30-20(2,3)4)17-25-14-7-5-6-13(21)16(14)18(28)27(17)26-15-9-8-12(22)10-23-15/h5-11H,1-4H3,(H,23,26)(H,24,29)/t11-/m0/s1
InChIKeyLBDYCBMINJOJSZ-NSHDSACASA-N
MW433.87 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 141458979) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID141458979
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cn1
InChIInChI=1S/C20H21ClFN5O3/c1-11(24-19(29)30-20(2,3)4)17-25-14-7-5-6-13(21)16(14)18(28)27(17)26-15-9-8-12(22)10-23-15/h5-11H,1-4H3,(H,23,26)(H,24,29)/t11-/m0/s1
InChIKeyLBDYCBMINJOJSZ-NSHDSACASA-N
XLogP4.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 141458979) is tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is LBDYCBMINJOJSZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-11(24-19(29)30-20(2,3)4)17-25-14-7-5-6-13(21)16(14)18(28)27(17)26-15-9-8-12(22)10-23-15/h5-11H,1-4H3,(H,23,26)(H,24,29)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 433.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 141458979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).