N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C18H23F2N7O3 — CID 18671904

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)14(20)8-12)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyMPAHBYSEQCNGJR-UHFFFAOYSA-N
MW423.42 g/mol
LogP-0.19
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 18671904) has the molecular formula C18H23F2N7O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID18671904
Molecular FormulaC18H23F2N7O3
Molecular Weight423.42 g/mol
Exact Mass423.18
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILESCc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)14(20)8-12)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
InChIKeyMPAHBYSEQCNGJR-UHFFFAOYSA-N
XLogP-0.19
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 18671904) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is MPAHBYSEQCNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)14(20)8-12)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 423.42 g/mol, XLogP of -0.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 18671904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).