diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate

C27H31N5O5 — CID 21029819

IUPACdiethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
SMILESC=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H31N5O5/c1-4-36-25(34)16(3)14-22(26(35)37-5-2)30-24(33)19-11-8-17(9-12-19)6-7-18-10-13-21-20(15-18)23(28)32-27(29)31-21/h8-13,15,22H,3-7,14H2,1-2H3,(H,30,33)(H4,28,29,31,32)
InChIKeyCOIGYSFWURAAIG-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.75
Rot. Bonds11

About diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate

diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate (PubChem CID 21029819) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
PubChem CID21029819
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Namediethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate
SMILESC=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H31N5O5/c1-4-36-25(34)16(3)14-22(26(35)37-5-2)30-24(33)19-11-8-17(9-12-19)6-7-18-10-13-21-20(15-18)23(28)32-27(29)31-21/h8-13,15,22H,3-7,14H2,1-2H3,(H,30,33)(H4,28,29,31,32)
InChIKeyCOIGYSFWURAAIG-UHFFFAOYSA-N
XLogP2.75
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The IUPAC name of diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate (CID 21029819) is diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate.
What is the SMILES notation for diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The canonical SMILES for diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate is C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
The InChIKey is COIGYSFWURAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-4-36-25(34)16(3)14-22(26(35)37-5-2)30-24(33)19-11-8-17(9-12-19)6-7-18-10-13-21-20(15-18)23(28)32-27(29)31-21/h8-13,15,22H,3-7,14H2,1-2H3,(H,30,33)(H4,28,29,31,32).
What are the key properties of diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate?
diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate has a molecular weight of 505.58 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioate is sourced from PubChem (CID 21029819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).