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

C20H27N7O3 — CID 73175750

IUPAC4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCON=Cc1c(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)
InChIKeyKTIWCHBAKFOKPK-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.18
Rot. Bonds6

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

4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 73175750) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID73175750
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCON=Cc1c(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)
InChIKeyKTIWCHBAKFOKPK-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 73175750) is 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CON=Cc1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is KTIWCHBAKFOKPK-UHFFFAOYSA-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).
What are the key properties of 4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-amino-5-(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-(methoxyiminomethyl)pyrimidin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 73175750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).