N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide

C19H21F3N6O2 — CID 169111836

IUPACN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(C)[C@@H](C)c2ccc(C(F)(F)F)cc2C)c1N
InChIInChI=1S/C19H21F3N6O2/c1-9-6-11(19(20,21)22)4-5-12(9)10(2)28(3)18(30)17(29)27-14-8-26-16(25)13(7-23)15(14)24/h4-8,10,23H,1-3H3,(H,27,29)(H4,24,25,26)/b23-7+/t10-/m0/s1
InChIKeyUIQLMAKYAQVMDQ-WSCDXFLVSA-N
MW422.41 g/mol
LogP2.73
Rot. Bonds4

About N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide (PubChem CID 169111836) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide
PubChem CID169111836
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(C)[C@@H](C)c2ccc(C(F)(F)F)cc2C)c1N
InChIInChI=1S/C19H21F3N6O2/c1-9-6-11(19(20,21)22)4-5-12(9)10(2)28(3)18(30)17(29)27-14-8-26-16(25)13(7-23)15(14)24/h4-8,10,23H,1-3H3,(H,27,29)(H4,24,25,26)/b23-7+/t10-/m0/s1
InChIKeyUIQLMAKYAQVMDQ-WSCDXFLVSA-N
XLogP2.73
TPSA138.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide?
The IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide (CID 169111836) is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide.
What is the SMILES notation for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide?
The canonical SMILES for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide is [H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(C)[C@@H](C)c2ccc(C(F)(F)F)cc2C)c1N.
What is the InChIKey of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide?
The InChIKey is UIQLMAKYAQVMDQ-WSCDXFLVSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-9-6-11(19(20,21)22)4-5-12(9)10(2)28(3)18(30)17(29)27-14-8-26-16(25)13(7-23)15(14)24/h4-8,10,23H,1-3H3,(H,27,29)(H4,24,25,26)/b23-7+/t10-/m0/s1.
What are the key properties of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide?
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide has a molecular weight of 422.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-methyl-N'-[(1S)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]oxamide is sourced from PubChem (CID 169111836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).