diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate

C25H34N6O6 — CID 135987616

IUPACdiethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)[nH]c3=O)CC2)cc1)C(=O)OCC
InChIInChI=1S/C25H34N6O6/c1-4-36-20(32)11-10-19(24(35)37-5-2)28-22(33)17-6-8-18(9-7-17)30-12-14-31(15-13-30)21-16(3)27-25(26)29-23(21)34/h6-9,19H,4-5,10-15H2,1-3H3,(H,28,33)(H3,26,27,29,34)
InChIKeyBSAFTIGUMOZWQS-UHFFFAOYSA-N
MW514.58 g/mol
LogP0.99
Rot. Bonds10

About diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate

diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate (PubChem CID 135987616) has the molecular formula C25H34N6O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate
PubChem CID135987616
Molecular FormulaC25H34N6O6
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Namediethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)[nH]c3=O)CC2)cc1)C(=O)OCC
InChIInChI=1S/C25H34N6O6/c1-4-36-20(32)11-10-19(24(35)37-5-2)28-22(33)17-6-8-18(9-7-17)30-12-14-31(15-13-30)21-16(3)27-25(26)29-23(21)34/h6-9,19H,4-5,10-15H2,1-3H3,(H,28,33)(H3,26,27,29,34)
InChIKeyBSAFTIGUMOZWQS-UHFFFAOYSA-N
XLogP0.99
TPSA159.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate (CID 135987616) is diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)[nH]c3=O)CC2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate?
The InChIKey is BSAFTIGUMOZWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O6/c1-4-36-20(32)11-10-19(24(35)37-5-2)28-22(33)17-6-8-18(9-7-17)30-12-14-31(15-13-30)21-16(3)27-25(26)29-23(21)34/h6-9,19H,4-5,10-15H2,1-3H3,(H,28,33)(H3,26,27,29,34).
What are the key properties of diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate has a molecular weight of 514.58 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135987616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).