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

C13H21Cl2F3N6O — CID 21279819

IUPACmethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C13H19F3N6O.2ClH/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);2*1H/b17-9-;;
InChIKeyOJOUUMVOCBLMPS-OGJWMQTISA-N
MW405.25 g/mol
LogP2.95
Rot. Bonds7

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

methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride (PubChem CID 21279819) has the molecular formula C13H21Cl2F3N6O and a molecular weight of 405.25 g/mol. Its IUPAC name is methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride.

Molecular Properties

Compound Namemethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride
PubChem CID21279819
Molecular FormulaC13H21Cl2F3N6O
Molecular Weight405.25 g/mol
Exact Mass404.11
IUPAC Namemethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCCCc1nccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C13H19F3N6O.2ClH/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);2*1H/b17-9-;;
InChIKeyOJOUUMVOCBLMPS-OGJWMQTISA-N
XLogP2.95
TPSA109.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.95
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'}

Analyze methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride with MolForge

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Related Compounds

2-(Pentyloxy)pyrimidin-4-amine
CID 308511
2-(Octyloxy)pyrimidin-4-amine
CID 308579
5-(4-Aminopyrimidin-2-yl)-5,5-difluoropentan-1-ol
CID 177850288
N4-[5-(diethylamino)pentyl]pyrimidine-2,4-diamine
CID 459836
2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine
CID 50959945
N-methyl-N-[3-[(2S)-oxolan-2-yl]propyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 97129440
5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanamide
CID 13883818
6-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]hexanamide
CID 13883819
5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoic acid
CID 20202777
1-[2-(4-Cyanobutyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20202814
ethyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]carbamate
CID 20208676
4-[2-(2,2,2-Trifluoroethyl)guanidino]-2-(5-aminopentyl)pyrimidine
CID 20208677

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride?
The IUPAC name of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride (CID 21279819) is methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride.
What is the SMILES notation for methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride?
The canonical SMILES for methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride is Cl.Cl.[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;dihydrochloride?
The InChIKey is OJOUUMVOCBLMPS-OGJWMQTISA-N. The full InChI is InChI=1S/C13H19F3N6O.2ClH/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);2*1H/b17-9-;;.
What are the key properties of methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride?
methyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidate;dihydrochloride has a molecular weight of 405.25 g/mol, XLogP of 2.95, 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;dihydrochloride is sourced from PubChem (CID 21279819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).