2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine

C18H31N7O4 — CID 162394832

IUPAC2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine
SMILESCOCCN1CCN(c2ncc([N+](=O)[O-])c(N3CCN(CCOC)CC3)n2)CC1
InChIInChI=1S/C18H31N7O4/c1-28-13-11-21-3-7-23(8-4-21)17-16(25(26)27)15-19-18(20-17)24-9-5-22(6-10-24)12-14-29-2/h15H,3-14H2,1-2H3
InChIKeyJGUUYUDDJCVJNE-UHFFFAOYSA-N
MW409.49 g/mol
LogP-0.08
Rot. Bonds9

About 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine

2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine (PubChem CID 162394832) has the molecular formula C18H31N7O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine
PubChem CID162394832
Molecular FormulaC18H31N7O4
Molecular Weight409.49 g/mol
Exact Mass409.24
IUPAC Name2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine
SMILESCOCCN1CCN(c2ncc([N+](=O)[O-])c(N3CCN(CCOC)CC3)n2)CC1
InChIInChI=1S/C18H31N7O4/c1-28-13-11-21-3-7-23(8-4-21)17-16(25(26)27)15-19-18(20-17)24-9-5-22(6-10-24)12-14-29-2/h15H,3-14H2,1-2H3
InChIKeyJGUUYUDDJCVJNE-UHFFFAOYSA-N
XLogP-0.08
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine (CID 162394832) is 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine is COCCN1CCN(c2ncc([N+](=O)[O-])c(N3CCN(CCOC)CC3)n2)CC1.
What is the InChIKey of 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is JGUUYUDDJCVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O4/c1-28-13-11-21-3-7-23(8-4-21)17-16(25(26)27)15-19-18(20-17)24-9-5-22(6-10-24)12-14-29-2/h15H,3-14H2,1-2H3.
What are the key properties of 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine?
2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 409.49 g/mol, XLogP of -0.08, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 162394832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).