diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

C25H29N5O6 — CID 136609985

IUPACdiethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)
InChIKeySMXGSJAMTSZKBA-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.12
Rot. Bonds11

About diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (PubChem CID 136609985) has the molecular formula C25H29N5O6 and a molecular weight of 495.54 g/mol. Its IUPAC name is diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
PubChem CID136609985
Molecular FormulaC25H29N5O6
Molecular Weight495.54 g/mol
Exact Mass495.21
IUPAC Namediethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)
InChIKeySMXGSJAMTSZKBA-UHFFFAOYSA-N
XLogP2.12
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135493745
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-ethoxy-5-oxopentanoyl]amino]pentanedioate
CID 163197360
diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
CID 5475856
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 135533298
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 167167815
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)diazenyl]benzoyl]amino]-5-oxoheptanoic acid
CID 167060600
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (CID 136609985) is diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is SMXGSJAMTSZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33).
What are the key properties of diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 495.54 g/mol, XLogP of 2.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 136609985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).