1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol

C21H30N6O2 — CID 172972487

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(O)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-19(28)26-8-10-27(11-9-26)21-18(13-25-29-3)20(22)23-14-24-21/h4-7,13-15,19,28H,8-12H2,1-3H3,(H2,22,23,24)/b25-13+
InChIKeyZEEFTPAVHHOQAI-DHRITJCHSA-N
MW398.51 g/mol
LogP1.85
Rot. Bonds7

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol (PubChem CID 172972487) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol
PubChem CID172972487
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(O)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-19(28)26-8-10-27(11-9-26)21-18(13-25-29-3)20(22)23-14-24-21/h4-7,13-15,19,28H,8-12H2,1-3H3,(H2,22,23,24)/b25-13+
InChIKeyZEEFTPAVHHOQAI-DHRITJCHSA-N
XLogP1.85
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol (CID 172972487) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol is CO/N=C/c1c(N)ncnc1N1CCN(C(O)Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol?
The InChIKey is ZEEFTPAVHHOQAI-DHRITJCHSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-19(28)26-8-10-27(11-9-26)21-18(13-25-29-3)20(22)23-14-24-21/h4-7,13-15,19,28H,8-12H2,1-3H3,(H2,22,23,24)/b25-13+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol has a molecular weight of 398.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol is sourced from PubChem (CID 172972487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).