5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine

C11H8F4N4O — CID 107647101

IUPAC5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
SMILESCOc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4N4O/c1-20-9-10(16)17-3-18-11(9)19-8-6(14)4(12)2-5(13)7(8)15/h2-3H,1H3,(H3,16,17,18,19)
InChIKeySJEUKSPBRXNFRP-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.37
Rot. Bonds3

About 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine

5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine (PubChem CID 107647101) has the molecular formula C11H8F4N4O and a molecular weight of 288.20 g/mol. Its IUPAC name is 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
PubChem CID107647101
Molecular FormulaC11H8F4N4O
Molecular Weight288.20 g/mol
Exact Mass288.06
IUPAC Name5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
SMILESCOc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4N4O/c1-20-9-10(16)17-3-18-11(9)19-8-6(14)4(12)2-5(13)7(8)15/h2-3H,1H3,(H3,16,17,18,19)
InChIKeySJEUKSPBRXNFRP-UHFFFAOYSA-N
XLogP2.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine (CID 107647101) is 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine is COc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is SJEUKSPBRXNFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N4O/c1-20-9-10(16)17-3-18-11(9)19-8-6(14)4(12)2-5(13)7(8)15/h2-3H,1H3,(H3,16,17,18,19).
What are the key properties of 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 288.20 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 107647101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).