ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate

C24H25N5O3 — CID 11774787

IUPACethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C24H25N5O3/c1-2-32-22(30)20-16-25-23(26-17-20)28-12-14-29(15-13-28)24(31)27-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,27,31)
InChIKeyUDVGONKJKLOSOE-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 11774787) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID11774787
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nameethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C24H25N5O3/c1-2-32-22(30)20-16-25-23(26-17-20)28-12-14-29(15-13-28)24(31)27-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,27,31)
InChIKeyUDVGONKJKLOSOE-UHFFFAOYSA-N
XLogP3.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 11774787) is ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is UDVGONKJKLOSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-32-22(30)20-16-25-23(26-17-20)28-12-14-29(15-13-28)24(31)27-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15H2,1H3,(H,27,31).
What are the key properties of ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 11774787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).