6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine

C22H35N9O3 — CID 143220941

IUPAC6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
SMILES[H]/N=C(\COCCOCC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC
InChIInChI=1S/C22H35N9O3/c1-3-32-12-9-26-20-19(17(23)15-34-14-13-33-4-2)29-22(31-10-7-24-8-11-31)30-21(20)28-18-5-6-25-16-27-18/h5-6,16,23-24,26H,3-4,7-15H2,1-2H3,(H,25,27,28,29,30)/b23-17+
InChIKeyIMBULLDTQCKIDL-HAVVHWLPSA-N
MW473.58 g/mol
LogP1.29
Rot. Bonds15

About 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine

6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine (PubChem CID 143220941) has the molecular formula C22H35N9O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
PubChem CID143220941
Molecular FormulaC22H35N9O3
Molecular Weight473.58 g/mol
Exact Mass473.29
IUPAC Name6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine
SMILES[H]/N=C(\COCCOCC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC
InChIInChI=1S/C22H35N9O3/c1-3-32-12-9-26-20-19(17(23)15-34-14-13-33-4-2)29-22(31-10-7-24-8-11-31)30-21(20)28-18-5-6-25-16-27-18/h5-6,16,23-24,26H,3-4,7-15H2,1-2H3,(H,25,27,28,29,30)/b23-17+
InChIKeyIMBULLDTQCKIDL-HAVVHWLPSA-N
XLogP1.29
TPSA142.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The IUPAC name of 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine (CID 143220941) is 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The canonical SMILES for 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine is [H]/N=C(\COCCOCC)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC.
What is the InChIKey of 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
The InChIKey is IMBULLDTQCKIDL-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H35N9O3/c1-3-32-12-9-26-20-19(17(23)15-34-14-13-33-4-2)29-22(31-10-7-24-8-11-31)30-21(20)28-18-5-6-25-16-27-18/h5-6,16,23-24,26H,3-4,7-15H2,1-2H3,(H,25,27,28,29,30)/b23-17+.
What are the key properties of 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine?
6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine has a molecular weight of 473.58 g/mol, XLogP of 1.29, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-ethoxyethoxy)ethanimidoyl]-5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 143220941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).