sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate

C21H20N5NaO2 — CID 139881719

IUPACsodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate
SMILESO=C([O-])c1c(Nc2ccccc2)nc(-c2ccccc2)nc1N1CCNCC1.[Na+]
InChIInChI=1S/C21H21N5O2.Na/c27-21(28)17-19(23-16-9-5-2-6-10-16)24-18(15-7-3-1-4-8-15)25-20(17)26-13-11-22-12-14-26;/h1-10,22H,11-14H2,(H,27,28)(H,23,24,25);/q;+1/p-1
InChIKeyIPAGMFYFEJIVPP-UHFFFAOYSA-M
MW397.41 g/mol
LogP-1.34
Rot. Bonds5

About sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate

sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate (PubChem CID 139881719) has the molecular formula C21H20N5NaO2 and a molecular weight of 397.41 g/mol. Its IUPAC name is sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namesodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate
PubChem CID139881719
Molecular FormulaC21H20N5NaO2
Molecular Weight397.41 g/mol
Exact Mass397.15
IUPAC Namesodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate
SMILESO=C([O-])c1c(Nc2ccccc2)nc(-c2ccccc2)nc1N1CCNCC1.[Na+]
InChIInChI=1S/C21H21N5O2.Na/c27-21(28)17-19(23-16-9-5-2-6-10-16)24-18(15-7-3-1-4-8-15)25-20(17)26-13-11-22-12-14-26;/h1-10,22H,11-14H2,(H,27,28)(H,23,24,25);/q;+1/p-1
InChIKeyIPAGMFYFEJIVPP-UHFFFAOYSA-M
XLogP-1.34
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate?
The IUPAC name of sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate (CID 139881719) is sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate.
What is the SMILES notation for sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate?
The canonical SMILES for sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate is O=C([O-])c1c(Nc2ccccc2)nc(-c2ccccc2)nc1N1CCNCC1.[Na+].
What is the InChIKey of sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate?
The InChIKey is IPAGMFYFEJIVPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N5O2.Na/c27-21(28)17-19(23-16-9-5-2-6-10-16)24-18(15-7-3-1-4-8-15)25-20(17)26-13-11-22-12-14-26;/h1-10,22H,11-14H2,(H,27,28)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate?
sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate has a molecular weight of 397.41 g/mol, XLogP of -1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-anilino-2-phenyl-6-piperazin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 139881719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).