tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate

C20H25N5O3 — CID 139556761

IUPACtert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nc2c(C)cccc2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C20H25N5O3/c1-6-15(23-19(27)28-20(3,4)5)17-24-16-12(2)8-7-9-14(16)18(26)25(17)13-10-21-22-11-13/h7-11,15H,6H2,1-5H3,(H,21,22)(H,23,27)
InChIKeyHVCKLQYGMRFMTL-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate

tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate (PubChem CID 139556761) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
PubChem CID139556761
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1nc2c(C)cccc2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C20H25N5O3/c1-6-15(23-19(27)28-20(3,4)5)17-24-16-12(2)8-7-9-14(16)18(26)25(17)13-10-21-22-11-13/h7-11,15H,6H2,1-5H3,(H,21,22)(H,23,27)
InChIKeyHVCKLQYGMRFMTL-UHFFFAOYSA-N
XLogP3.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201
tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236817
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
CID 160977053
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate (CID 139556761) is tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1nc2c(C)cccc2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate?
The InChIKey is HVCKLQYGMRFMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-6-15(23-19(27)28-20(3,4)5)17-24-16-12(2)8-7-9-14(16)18(26)25(17)13-10-21-22-11-13/h7-11,15H,6H2,1-5H3,(H,21,22)(H,23,27).
What are the key properties of tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate?
tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 139556761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).