N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide

C21H29N7O3 — CID 10137357

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccccc3C)c2=O)CO1
InChIInChI=1S/C21H29N7O3/c1-14-5-3-4-6-16(14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29)
InChIKeyALKATMQRDDQAFT-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.53
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 10137357) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
PubChem CID10137357
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccccc3C)c2=O)CO1
InChIInChI=1S/C21H29N7O3/c1-14-5-3-4-6-16(14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29)
InChIKeyALKATMQRDDQAFT-UHFFFAOYSA-N
XLogP0.53
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide (CID 10137357) is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccccc3C)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is ALKATMQRDDQAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-14-5-3-4-6-16(14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10137357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).