methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride

C21H23ClN4O3 — CID 174547002

IUPACmethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\C[C@H](C)NC(=O)OC)c1nc(-c2ccccc2O)nc2cc(C)ccc12
InChIInChI=1S/C21H22N4O3.ClH/c1-12-8-9-14-17(10-12)24-20(15-6-4-5-7-18(15)26)25-19(14)16(22)11-13(2)23-21(27)28-3;/h4-10,13,22,26H,11H2,1-3H3,(H,23,27);1H/b22-16+;/t13-;/m0./s1
InChIKeyJQKGYPRXCQMBPL-MJXCJJONSA-N
MW414.89 g/mol
LogP4.24
Rot. Bonds5

About methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride

methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride (PubChem CID 174547002) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride
PubChem CID174547002
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Namemethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\C[C@H](C)NC(=O)OC)c1nc(-c2ccccc2O)nc2cc(C)ccc12
InChIInChI=1S/C21H22N4O3.ClH/c1-12-8-9-14-17(10-12)24-20(15-6-4-5-7-18(15)26)25-19(14)16(22)11-13(2)23-21(27)28-3;/h4-10,13,22,26H,11H2,1-3H3,(H,23,27);1H/b22-16+;/t13-;/m0./s1
InChIKeyJQKGYPRXCQMBPL-MJXCJJONSA-N
XLogP4.24
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride (CID 174547002) is methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride is Cl.[H]/N=C(\C[C@H](C)NC(=O)OC)c1nc(-c2ccccc2O)nc2cc(C)ccc12.
What is the InChIKey of methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride?
The InChIKey is JQKGYPRXCQMBPL-MJXCJJONSA-N. The full InChI is InChI=1S/C21H22N4O3.ClH/c1-12-8-9-14-17(10-12)24-20(15-6-4-5-7-18(15)26)25-19(14)16(22)11-13(2)23-21(27)28-3;/h4-10,13,22,26H,11H2,1-3H3,(H,23,27);1H/b22-16+;/t13-;/m0./s1.
What are the key properties of methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride?
methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 174547002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).