4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

C18H13F4N5O — CID 126745279

IUPAC4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F
InChIInChI=1S/C18H13F4N5O/c19-14-3-1-2-4-15(14)27-17-13(9-23)16(24-10-25-17)26-11-5-7-12(8-6-11)28-18(20,21)22/h1-10,23H,(H2,24,25,26,27)/b23-9+
InChIKeyXMBKQKMBUNCBRJ-NUGSKGIGSA-N
MW391.33 g/mol
LogP5.00
Rot. Bonds6

About 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine

4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 126745279) has the molecular formula C18H13F4N5O and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID126745279
Molecular FormulaC18H13F4N5O
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F
InChIInChI=1S/C18H13F4N5O/c19-14-3-1-2-4-15(14)27-17-13(9-23)16(24-10-25-17)26-11-5-7-12(8-6-11)28-18(20,21)22/h1-10,23H,(H2,24,25,26,27)/b23-9+
InChIKeyXMBKQKMBUNCBRJ-NUGSKGIGSA-N
XLogP5.00
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-fluorophenyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22527749
4-N-(2-methoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19148195
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
4-N,4-N-dimethyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19137031
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
5-nitro-6-(2-phenylhydrazinyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22526735
5-[(2,4-dichlorophenyl)iminomethyl]-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 138567565
5-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
5-N-(2-fluorophenyl)-6-N-(4-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 135387146

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 126745279) is 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is [H]/N=C/c1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F.
What is the InChIKey of 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is XMBKQKMBUNCBRJ-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H13F4N5O/c19-14-3-1-2-4-15(14)27-17-13(9-23)16(24-10-25-17)26-11-5-7-12(8-6-11)28-18(20,21)22/h1-10,23H,(H2,24,25,26,27)/b23-9+.
What are the key properties of 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine?
4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 391.33 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-5-methanimidoyl-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 126745279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).