N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide

C16H22F3N9O — CID 56613785

IUPACN'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide
SMILESCc1cnc(N=C(N)CCOCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)[nH]1
InChIInChI=1S/C16H22F3N9O/c1-10-8-23-15(25-10)26-11(20)3-6-29-7-4-12-22-5-2-13(27-12)28-14(21)24-9-16(17,18)19/h2,5,8H,3-4,6-7,9H2,1H3,(H3,20,23,25,26)(H3,21,22,24,27,28)
InChIKeyCHMQRGRHUGKSAX-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.44
Rot. Bonds9

About N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide

N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide (PubChem CID 56613785) has the molecular formula C16H22F3N9O and a molecular weight of 413.41 g/mol. Its IUPAC name is N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide.

Molecular Properties

Compound NameN'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide
PubChem CID56613785
Molecular FormulaC16H22F3N9O
Molecular Weight413.41 g/mol
Exact Mass413.19
IUPAC NameN'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide
SMILESCc1cnc(N=C(N)CCOCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)[nH]1
InChIInChI=1S/C16H22F3N9O/c1-10-8-23-15(25-10)26-11(20)3-6-29-7-4-12-22-5-2-13(27-12)28-14(21)24-9-16(17,18)19/h2,5,8H,3-4,6-7,9H2,1H3,(H3,20,23,25,26)(H3,21,22,24,27,28)
InChIKeyCHMQRGRHUGKSAX-UHFFFAOYSA-N
XLogP1.44
TPSA152.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide?
The IUPAC name of N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide (CID 56613785) is N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide.
What is the SMILES notation for N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide?
The canonical SMILES for N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide is Cc1cnc(N=C(N)CCOCCc2nccc(N/C(N)=N/CC(F)(F)F)n2)[nH]1.
What is the InChIKey of N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide?
The InChIKey is CHMQRGRHUGKSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N9O/c1-10-8-23-15(25-10)26-11(20)3-6-29-7-4-12-22-5-2-13(27-12)28-14(21)24-9-16(17,18)19/h2,5,8H,3-4,6-7,9H2,1H3,(H3,20,23,25,26)(H3,21,22,24,27,28).
What are the key properties of N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide?
N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide has a molecular weight of 413.41 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide is sourced from PubChem (CID 56613785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).