4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide

C23H31N7O2 — CID 12004398

IUPAC4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H31N7O2/c1-32-27-15-20-21(24)25-16-26-22(20)29-11-13-30(14-12-29)23(31)28-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,28,31)(H2,24,25,26)/b27-15+
InChIKeyJRGJVLSOHIJULX-JFLMPSFJSA-N
MW437.55 g/mol
LogP3.44
Rot. Bonds5

About 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide

4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide (PubChem CID 12004398) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
PubChem CID12004398
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C23H31N7O2/c1-32-27-15-20-21(24)25-16-26-22(20)29-11-13-30(14-12-29)23(31)28-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,28,31)(H2,24,25,26)/b27-15+
InChIKeyJRGJVLSOHIJULX-JFLMPSFJSA-N
XLogP3.44
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide (CID 12004398) is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide is CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The InChIKey is JRGJVLSOHIJULX-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-32-27-15-20-21(24)25-16-26-22(20)29-11-13-30(14-12-29)23(31)28-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,28,31)(H2,24,25,26)/b27-15+.
What are the key properties of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).