tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C23H25ClN4O4 — CID 118571785

IUPACtert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCc1c(C(N)=O)cccc1-n1c(C(C)N(C(=O)O)C(C)(C)C)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H25ClN4O4/c1-12-14(19(25)29)8-6-11-17(12)27-20(13(2)28(22(31)32)23(3,4)5)26-16-10-7-9-15(24)18(16)21(27)30/h6-11,13H,1-5H3,(H2,25,29)(H,31,32)
InChIKeyVUIXCBHOFKVOFI-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571785) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571785
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Nametert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCc1c(C(N)=O)cccc1-n1c(C(C)N(C(=O)O)C(C)(C)C)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H25ClN4O4/c1-12-14(19(25)29)8-6-11-17(12)27-20(13(2)28(22(31)32)23(3,4)5)26-16-10-7-9-15(24)18(16)21(27)30/h6-11,13H,1-5H3,(H2,25,29)(H,31,32)
InChIKeyVUIXCBHOFKVOFI-UHFFFAOYSA-N
XLogP4.29
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571782
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
1-[5-chloro-3-(3-methoxy-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233105
2-chloro-N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 42719928
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571785) is tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is Cc1c(C(N)=O)cccc1-n1c(C(C)N(C(=O)O)C(C)(C)C)nc2cccc(Cl)c2c1=O.
What is the InChIKey of tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is VUIXCBHOFKVOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-12-14(19(25)29)8-6-11-17(12)27-20(13(2)28(22(31)32)23(3,4)5)26-16-10-7-9-15(24)18(16)21(27)30/h6-11,13H,1-5H3,(H2,25,29)(H,31,32).
What are the key properties of tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 456.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).