N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide

C22H30N6O2 — CID 58770024

IUPACN-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCO/N=C/c1c(N)ncnc1N1CCC(NC(=O)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-20(29)27-18-8-10-28(11-9-18)22-19(13-26-30-3)21(23)24-14-25-22/h4-7,13-15,18H,8-12H2,1-3H3,(H,27,29)(H2,23,24,25)/b26-13+
InChIKeyDCBRIIVNUBRRHL-LGJNPRDNSA-N
MW410.52 g/mol
LogP2.49
Rot. Bonds7

About N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide

N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 58770024) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID58770024
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCO/N=C/c1c(N)ncnc1N1CCC(NC(=O)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-20(29)27-18-8-10-28(11-9-18)22-19(13-26-30-3)21(23)24-14-25-22/h4-7,13-15,18H,8-12H2,1-3H3,(H,27,29)(H2,23,24,25)/b26-13+
InChIKeyDCBRIIVNUBRRHL-LGJNPRDNSA-N
XLogP2.49
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.49
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 N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide (CID 58770024) is N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide is CO/N=C/c1c(N)ncnc1N1CCC(NC(=O)Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is DCBRIIVNUBRRHL-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)17-6-4-16(5-7-17)12-20(29)27-18-8-10-28(11-9-18)22-19(13-26-30-3)21(23)24-14-25-22/h4-7,13-15,18H,8-12H2,1-3H3,(H,27,29)(H2,23,24,25)/b26-13+.
What are the key properties of N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide?
N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 58770024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).