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

C21H22N4O3 — CID 174546999

IUPACmethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\C[C@H](C)NC(=O)OC)c1nc(-c2ccccc2O)nc2cc(C)ccc12
InChIInChI=1S/C21H22N4O3/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)/b22-16+/t13-/m0/s1
InChIKeyCLNJOQQKCLISIB-UAHGDZPKSA-N
MW378.43 g/mol
LogP3.81
Rot. Bonds5

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

methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate (PubChem CID 174546999) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate
PubChem CID174546999
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate
SMILES[H]/N=C(\C[C@H](C)NC(=O)OC)c1nc(-c2ccccc2O)nc2cc(C)ccc12
InChIInChI=1S/C21H22N4O3/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)/b22-16+/t13-/m0/s1
InChIKeyCLNJOQQKCLISIB-UAHGDZPKSA-N
XLogP3.81
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate;hydrochloride
CID 174547002
N-[(2R)-4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-4-iminobutan-2-yl]cyclopropanecarboxamide
CID 174533071
N-[(2S)-4-[[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]amino]butan-2-yl]formamide
CID 143244804
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]phenol;N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]-3-methylbutanamide
CID 161090945
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658

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?
The IUPAC name of methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate (CID 174546999) is methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate is [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?
The InChIKey is CLNJOQQKCLISIB-UAHGDZPKSA-N. The full InChI is InChI=1S/C21H22N4O3/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)/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?
methyl N-[(2S)-4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]-4-iminobutan-2-yl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.81, 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 is sourced from PubChem (CID 174546999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).