benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate

C24H28N4O2 — CID 68886825

IUPACbenzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCN(C)c1nc(NC2CCC(C(=O)OCc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C24H28N4O2/c1-28(2)22-20-10-6-7-11-21(20)26-24(27-22)25-19-14-12-18(13-15-19)23(29)30-16-17-8-4-3-5-9-17/h3-11,18-19H,12-16H2,1-2H3,(H,25,26,27)
InChIKeyGRJSJBBFNLZBCF-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.41
Rot. Bonds6

About benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate

benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 68886825) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID68886825
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namebenzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCN(C)c1nc(NC2CCC(C(=O)OCc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C24H28N4O2/c1-28(2)22-20-10-6-7-11-21(20)26-24(27-22)25-19-14-12-18(13-15-19)23(29)30-16-17-8-4-3-5-9-17/h3-11,18-19H,12-16H2,1-2H3,(H,25,26,27)
InChIKeyGRJSJBBFNLZBCF-UHFFFAOYSA-N
XLogP4.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate (CID 68886825) is benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate is CN(C)c1nc(NC2CCC(C(=O)OCc3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is GRJSJBBFNLZBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-28(2)22-20-10-6-7-11-21(20)26-24(27-22)25-19-14-12-18(13-15-19)23(29)30-16-17-8-4-3-5-9-17/h3-11,18-19H,12-16H2,1-2H3,(H,25,26,27).
What are the key properties of benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate?
benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68886825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).