pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate

C22H23N5O3 — CID 22088688

IUPACpyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate
SMILESCC(O)c1nccc(N2CCN(C(=O)Oc3cccnc3)C(c3ccccc3)C2)n1
InChIInChI=1S/C22H23N5O3/c1-16(28)21-24-11-9-20(25-21)26-12-13-27(19(15-26)17-6-3-2-4-7-17)22(29)30-18-8-5-10-23-14-18/h2-11,14,16,19,28H,12-13,15H2,1H3
InChIKeyIZANIMSHGJXOPT-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.99
Rot. Bonds4

About pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate

pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate (PubChem CID 22088688) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate
PubChem CID22088688
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Namepyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate
SMILESCC(O)c1nccc(N2CCN(C(=O)Oc3cccnc3)C(c3ccccc3)C2)n1
InChIInChI=1S/C22H23N5O3/c1-16(28)21-24-11-9-20(25-21)26-12-13-27(19(15-26)17-6-3-2-4-7-17)22(29)30-18-8-5-10-23-14-18/h2-11,14,16,19,28H,12-13,15H2,1H3
InChIKeyIZANIMSHGJXOPT-UHFFFAOYSA-N
XLogP2.99
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate (CID 22088688) is pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate is CC(O)c1nccc(N2CCN(C(=O)Oc3cccnc3)C(c3ccccc3)C2)n1.
What is the InChIKey of pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate?
The InChIKey is IZANIMSHGJXOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16(28)21-24-11-9-20(25-21)26-12-13-27(19(15-26)17-6-3-2-4-7-17)22(29)30-18-8-5-10-23-14-18/h2-11,14,16,19,28H,12-13,15H2,1H3.
What are the key properties of pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate?
pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-2-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 22088688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).