4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

C21H32N8O3 — CID 165049448

IUPAC4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N
InChIInChI=1S/C21H32N8O3/c1-3-16-13-24-20(25-14-16)28-6-8-29(9-7-28)21-26-15-17(18(22)27-21)19(30)23-5-10-32-12-11-31-4-2/h13-15H,3-12H2,1-2H3,(H,23,30)(H2,22,26,27)
InChIKeyMGHPQEOXZCGTPY-UHFFFAOYSA-N
MW444.54 g/mol
LogP0.52
Rot. Bonds11

About 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 165049448) has the molecular formula C21H32N8O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID165049448
Molecular FormulaC21H32N8O3
Molecular Weight444.54 g/mol
Exact Mass444.26
IUPAC Name4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N
InChIInChI=1S/C21H32N8O3/c1-3-16-13-24-20(25-14-16)28-6-8-29(9-7-28)21-26-15-17(18(22)27-21)19(30)23-5-10-32-12-11-31-4-2/h13-15H,3-12H2,1-2H3,(H,23,30)(H2,22,26,27)
InChIKeyMGHPQEOXZCGTPY-UHFFFAOYSA-N
XLogP0.52
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 165049448) is 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is CCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CC)cn3)CC2)nc1N.
What is the InChIKey of 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MGHPQEOXZCGTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O3/c1-3-16-13-24-20(25-14-16)28-6-8-29(9-7-28)21-26-15-17(18(22)27-21)19(30)23-5-10-32-12-11-31-4-2/h13-15H,3-12H2,1-2H3,(H,23,30)(H2,22,26,27).
What are the key properties of 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 0.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2-ethoxyethoxy)ethyl]-2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 165049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).