tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate

C18H20ClN5O4 — CID 154441229

IUPACtert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C18H20ClN5O4/c1-18(2,3)28-17(27)23-13(9-25)15-22-12-6-4-5-11(19)14(12)16(26)24(15)10-7-20-21-8-10/h4-8,13,25H,9H2,1-3H3,(H,20,21)(H,23,27)/t13-/m0/s1
InChIKeyZBKCPMXNZMWCOM-ZDUSSCGKSA-N
MW405.84 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate (PubChem CID 154441229) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
PubChem CID154441229
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Nametert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C18H20ClN5O4/c1-18(2,3)28-17(27)23-13(9-25)15-22-12-6-4-5-11(19)14(12)16(26)24(15)10-7-20-21-8-10/h4-8,13,25H,9H2,1-3H3,(H,20,21)(H,23,27)/t13-/m0/s1
InChIKeyZBKCPMXNZMWCOM-ZDUSSCGKSA-N
XLogP2.32
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
CID 139556761
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
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-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
tert-butyl N-[(1S)-1-[5-chloro-3-[(5-fluoro-2-pyridinyl)amino]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 141458979
tert-butyl N-[(1S)-1-[5-chloro-3-[2-(dimethylamino)ethyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 154441345
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate (CID 154441229) is tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate?
The InChIKey is ZBKCPMXNZMWCOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-18(2,3)28-17(27)23-13(9-25)15-22-12-6-4-5-11(19)14(12)16(26)24(15)10-7-20-21-8-10/h4-8,13,25H,9H2,1-3H3,(H,20,21)(H,23,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate has a molecular weight of 405.84 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 154441229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).