ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N4O4 — CID 56539370

IUPACethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCNC(=O)C2C(C)C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H28N4O4/c1-4-29-20(27)16-15(12-25-11-10-22-19(26)18(25)13(2)3)23-21(28)24-17(16)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3,(H,22,26)(H2,23,24,28)
InChIKeyPABLBMPYDJMFFC-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.31
Rot. Bonds6

About ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 56539370) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID56539370
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCNC(=O)C2C(C)C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H28N4O4/c1-4-29-20(27)16-15(12-25-11-10-22-19(26)18(25)13(2)3)23-21(28)24-17(16)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3,(H,22,26)(H2,23,24,28)
InChIKeyPABLBMPYDJMFFC-UHFFFAOYSA-N
XLogP1.31
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 56539370) is ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCNC(=O)C2C(C)C)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PABLBMPYDJMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-29-20(27)16-15(12-25-11-10-22-19(26)18(25)13(2)3)23-21(28)24-17(16)14-8-6-5-7-9-14/h5-9,13,17-18H,4,10-12H2,1-3H3,(H,22,26)(H2,23,24,28).
What are the key properties of ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 56539370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).