methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate

C21H22N4O2 — CID 140558382

IUPACmethyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C21H22N4O2/c1-27-20(26)18-12-7-13-25(18)21-23-17-11-6-5-10-16(17)19(24-21)22-14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3,(H,22,23,24)/t18-/m0/s1
InChIKeyRBRJJXWITJVLJQ-SFHVURJKSA-N
MW362.43 g/mol
LogP3.38
Rot. Bonds5

About methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate (PubChem CID 140558382) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
PubChem CID140558382
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C21H22N4O2/c1-27-20(26)18-12-7-13-25(18)21-23-17-11-6-5-10-16(17)19(24-21)22-14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3,(H,22,23,24)/t18-/m0/s1
InChIKeyRBRJJXWITJVLJQ-SFHVURJKSA-N
XLogP3.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate (CID 140558382) is methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is RBRJJXWITJVLJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-20(26)18-12-7-13-25(18)21-23-17-11-6-5-10-16(17)19(24-21)22-14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140558382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).