methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate

C23H25N3O3 — CID 10385794

IUPACmethyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N1n1c(CC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O3/c1-15(2)14-19-24-18-13-9-8-12-17(18)21(27)25(19)26-20(16-10-6-5-7-11-16)23(26,3)22(28)29-4/h5-13,15,20H,14H2,1-4H3/t20-,23+,26?/m0/s1
InChIKeyKBTNQVCOBHXSJT-VEMNNVBWSA-N
MW391.47 g/mol
LogP3.22
Rot. Bonds5

About methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate

methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate (PubChem CID 10385794) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate
PubChem CID10385794
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N1n1c(CC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O3/c1-15(2)14-19-24-18-13-9-8-12-17(18)21(27)25(19)26-20(16-10-6-5-7-11-16)23(26,3)22(28)29-4/h5-13,15,20H,14H2,1-4H3/t20-,23+,26?/m0/s1
InChIKeyKBTNQVCOBHXSJT-VEMNNVBWSA-N
XLogP3.22
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,3S)-3-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate
CID 10408148
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
N-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 70838498
methyl (2S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-2-[(1R)-1-hydroxybutyl]aziridine-2-carboxylate
CID 10831369
3-(2,6-dichlorophenyl)-2-(2-methylpropyl)quinazolin-4-one
CID 802442
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
(3-methyl-4-oxoquinazolin-2-yl)methyl N-methylcarbamate
CID 71362008
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
CID 23877553
3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 71593748

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate (CID 10385794) is methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate is COC(=O)[C@@]1(C)[C@H](c2ccccc2)N1n1c(CC(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate?
The InChIKey is KBTNQVCOBHXSJT-VEMNNVBWSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(2)14-19-24-18-13-9-8-12-17(18)21(27)25(19)26-20(16-10-6-5-7-11-16)23(26,3)22(28)29-4/h5-13,15,20H,14H2,1-4H3/t20-,23+,26?/m0/s1.
What are the key properties of methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate?
methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10385794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).