methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate

C18H23N3O4 — CID 10831369

IUPACmethyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate
SMILESCCC[C@@H](O)[C@]1(C(=O)OC)CN1n1c(CC)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4/c1-4-8-14(22)18(17(24)25-3)11-20(18)21-15(5-2)19-13-10-7-6-9-12(13)16(21)23/h6-7,9-10,14,22H,4-5,8,11H2,1-3H3/t14-,18+,20?/m1/s1
InChIKeyHHNOTXLEGUSINL-KJOMBKDJSA-N
MW345.40 g/mol
LogP0.98
Rot. Bonds6

About methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate

methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate (PubChem CID 10831369) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate
PubChem CID10831369
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate
SMILESCCC[C@@H](O)[C@]1(C(=O)OC)CN1n1c(CC)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4/c1-4-8-14(22)18(17(24)25-3)11-20(18)21-15(5-2)19-13-10-7-6-9-12(13)16(21)23/h6-7,9-10,14,22H,4-5,8,11H2,1-3H3/t14-,18+,20?/m1/s1
InChIKeyHHNOTXLEGUSINL-KJOMBKDJSA-N
XLogP0.98
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate (CID 10831369) is methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate is CCC[C@@H](O)[C@]1(C(=O)OC)CN1n1c(CC)nc2ccccc2c1=O.
What is the InChIKey of methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate?
The InChIKey is HHNOTXLEGUSINL-KJOMBKDJSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-8-14(22)18(17(24)25-3)11-20(18)21-15(5-2)19-13-10-7-6-9-12(13)16(21)23/h6-7,9-10,14,22H,4-5,8,11H2,1-3H3/t14-,18+,20?/m1/s1.
What are the key properties of methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate?
methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate is sourced from PubChem (CID 10831369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).