2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide

C28H40N8O3 — CID 142232322

IUPAC2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide
SMILESCC(C)NC=O.Cc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(N)=O)c1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C16H21N5O2.C8H10N2.C4H9NO/c1-9(2)20-15-16(23)21(8-14(18)22)13(7-19-15)11-4-10(3)5-12(17)6-11;1-6-2-4-7(5-3-6)8(9)10;1-4(2)5-3-6/h4-7,9H,8,17H2,1-3H3,(H2,18,22)(H,19,20);2-5H,1H3,(H3,9,10);3-4H,1-2H3,(H,5,6)
InChIKeyRVOOJBLYKVWVNB-UHFFFAOYSA-N
MW536.68 g/mol
LogP2.53
Rot. Bonds8

About 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide

2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide (PubChem CID 142232322) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide.

Molecular Properties

Compound Name2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide
PubChem CID142232322
Molecular FormulaC28H40N8O3
Molecular Weight536.68 g/mol
Exact Mass536.32
IUPAC Name2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide
SMILESCC(C)NC=O.Cc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(N)=O)c1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C16H21N5O2.C8H10N2.C4H9NO/c1-9(2)20-15-16(23)21(8-14(18)22)13(7-19-15)11-4-10(3)5-12(17)6-11;1-6-2-4-7(5-3-6)8(9)10;1-4(2)5-3-6/h4-7,9H,8,17H2,1-3H3,(H2,18,22)(H,19,20);2-5H,1H3,(H3,9,10);3-4H,1-2H3,(H,5,6)
InChIKeyRVOOJBLYKVWVNB-UHFFFAOYSA-N
XLogP2.53
TPSA195.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide?
The IUPAC name of 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide (CID 142232322) is 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide.
What is the SMILES notation for 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide?
The canonical SMILES for 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide is CC(C)NC=O.Cc1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(N)=O)c1.[H]/N=C(\N)c1ccc(C)cc1.
What is the InChIKey of 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide?
The InChIKey is RVOOJBLYKVWVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C8H10N2.C4H9NO/c1-9(2)20-15-16(23)21(8-14(18)22)13(7-19-15)11-4-10(3)5-12(17)6-11;1-6-2-4-7(5-3-6)8(9)10;1-4(2)5-3-6/h4-7,9H,8,17H2,1-3H3,(H2,18,22)(H,19,20);2-5H,1H3,(H3,9,10);3-4H,1-2H3,(H,5,6).
What are the key properties of 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide?
2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide has a molecular weight of 536.68 g/mol, XLogP of 2.53, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide is sourced from PubChem (CID 142232322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).