6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C22H32N8O2 — CID 85050931

IUPAC6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27)
InChIKeyKIIWQDDURKGLQK-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.96
Rot. Bonds7

About 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 85050931) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID85050931
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Name6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27)
InChIKeyKIIWQDDURKGLQK-UHFFFAOYSA-N
XLogP0.96
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 85050931) is 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Cc1nc(N)nc(N)c1N1CCN(c2ccc(C=NOCCN3CCOCC3)cc2)CC1.
What is the InChIKey of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is KIIWQDDURKGLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-17-20(21(23)27-22(24)26-17)30-8-6-29(7-9-30)19-4-2-18(3-5-19)16-25-32-15-12-28-10-13-31-14-11-28/h2-5,16H,6-15H2,1H3,(H4,23,24,26,27).
What are the key properties of 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 85050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).