1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione

C21H27N5O2 — CID 3060250

IUPAC1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3ncccn3)cc2)C(=O)C1=O
InChIInChI=1S/C21H27N5O2/c1-2-3-4-5-13-25-14-15-26(20(28)19(25)27)16-17-7-9-18(10-8-17)24-21-22-11-6-12-23-21/h6-12H,2-5,13-16H2,1H3,(H,22,23,24)
InChIKeyPPCVRMHOVOHVJF-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.97
Rot. Bonds9

About 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione

1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060250) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
PubChem CID3060250
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3ncccn3)cc2)C(=O)C1=O
InChIInChI=1S/C21H27N5O2/c1-2-3-4-5-13-25-14-15-26(20(28)19(25)27)16-17-7-9-18(10-8-17)24-21-22-11-6-12-23-21/h6-12H,2-5,13-16H2,1H3,(H,22,23,24)
InChIKeyPPCVRMHOVOHVJF-UHFFFAOYSA-N
XLogP2.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione (CID 3060250) is 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(Nc3ncccn3)cc2)C(=O)C1=O.
What is the InChIKey of 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is PPCVRMHOVOHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-3-4-5-13-25-14-15-26(20(28)19(25)27)16-17-7-9-18(10-8-17)24-21-22-11-6-12-23-21/h6-12H,2-5,13-16H2,1H3,(H,22,23,24).
What are the key properties of 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 381.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).