methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate

C13H19F3N6O — CID 21279735

IUPACmethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
SMILES[H]/N=C(/CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C13H19F3N6O/c1-23-9(17)4-2-3-5-10-19-7-6-11(21-10)22-12(18)20-8-13(14,15)16/h6-7,17H,2-5,8H2,1H3,(H3,18,19,20,21,22)/b17-9-
InChIKeyTXMQFELXNKUUMT-MFOYZWKCSA-N
MW332.33 g/mol
LogP2.10
Rot. Bonds7

About methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate

methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate (PubChem CID 21279735) has the molecular formula C13H19F3N6O and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate.

Molecular Properties

Compound Namemethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
PubChem CID21279735
Molecular FormulaC13H19F3N6O
Molecular Weight332.33 g/mol
Exact Mass332.16
IUPAC Namemethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate
SMILES[H]/N=C(/CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C13H19F3N6O/c1-23-9(17)4-2-3-5-10-19-7-6-11(21-10)22-12(18)20-8-13(14,15)16/h6-7,17H,2-5,8H2,1H3,(H3,18,19,20,21,22)/b17-9-
InChIKeyTXMQFELXNKUUMT-MFOYZWKCSA-N
XLogP2.10
TPSA109.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The IUPAC name of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate (CID 21279735) is methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate.
What is the SMILES notation for methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The canonical SMILES for methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate is [H]/N=C(/CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC.
What is the InChIKey of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
The InChIKey is TXMQFELXNKUUMT-MFOYZWKCSA-N. The full InChI is InChI=1S/C13H19F3N6O/c1-23-9(17)4-2-3-5-10-19-7-6-11(21-10)22-12(18)20-8-13(14,15)16/h6-7,17H,2-5,8H2,1H3,(H3,18,19,20,21,22)/b17-9-.
What are the key properties of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate?
methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate has a molecular weight of 332.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate is sourced from PubChem (CID 21279735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).