4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane

C22H33N7O2 — CID 143371559

IUPAC4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane
SMILESCC.CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H27N7O2.C2H6/c1-14(2)15-4-6-16(7-5-15)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19;1-2/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23);1-2H3/b24-12+;
InChIKeyJQKKATROYXBVJJ-DFVQGABXSA-N
MW427.55 g/mol
LogP3.54
Rot. Bonds5

About 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane

4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane (PubChem CID 143371559) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane
PubChem CID143371559
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane
SMILESCC.CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H27N7O2.C2H6/c1-14(2)15-4-6-16(7-5-15)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19;1-2/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23);1-2H3/b24-12+;
InChIKeyJQKKATROYXBVJJ-DFVQGABXSA-N
XLogP3.54
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.54
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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Related Compounds

4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 73175750
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 12004372
N-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 58770024
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459388
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanol
CID 172972487
2-[1-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]piperidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 143371220
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459405
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459404
4-[2-amino-3-[(Z)-methoxyiminomethyl]-4-pyridinyl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
CID 91256189
4-(3,5-dichloro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 10200562
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea
CID 143371501

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane?
The IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane (CID 143371559) is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane.
What is the SMILES notation for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane?
The canonical SMILES for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane is CC.CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane?
The InChIKey is JQKKATROYXBVJJ-DFVQGABXSA-N. The full InChI is InChI=1S/C20H27N7O2.C2H6/c1-14(2)15-4-6-16(7-5-15)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19;1-2/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23);1-2H3/b24-12+;.
What are the key properties of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane?
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;ethane has a molecular weight of 427.55 g/mol, XLogP of 3.54, 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-propan-2-ylphenyl)piperazine-1-carboxamide;ethane is sourced from PubChem (CID 143371559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).