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

C20H27N7O3 — CID 12004372

IUPAC4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-14(2)30-16-6-4-15(5-7-16)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23)/b24-12+
InChIKeyKTIWCHBAKFOKPK-WYMPLXKRSA-N
MW413.48 g/mol
LogP2.18
Rot. Bonds6

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

4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 12004372) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID12004372
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-14(2)30-16-6-4-15(5-7-16)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23)/b24-12+
InChIKeyKTIWCHBAKFOKPK-WYMPLXKRSA-N
XLogP2.18
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.18
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 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide with MolForge

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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-ylphenyl)piperazine-1-carboxamide;ethane
CID 143371559
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459388
4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10184004
N-(4-phenoxyphenyl)-4-(7-propan-2-yloxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707669
4-(4-acetamidophenyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113951
4-[2-amino-3-[(Z)-methoxyiminomethyl]-4-pyridinyl]-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
CID 91256189
4-[6-(2-methoxyethoxy)-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10210632
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-(6-amino-5-formylpyrimidin-4-yl)-N-(6-cyclobutyloxy-3-pyridinyl)piperazine-1-carboxamide
CID 90854842
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 12004372) is 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is KTIWCHBAKFOKPK-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-14(2)30-16-6-4-15(5-7-16)25-20(28)27-10-8-26(9-11-27)19-17(12-24-29-3)18(21)22-13-23-19/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H2,21,22,23)/b24-12+.
What are the key properties of 4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 12004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).