2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C20H21FN4O2 — CID 1099108

IUPAC2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C20H21FN4O2/c1-3-26-16-9-5-14(6-10-16)23-19-18(21)13-22-20(25-19)24-15-7-11-17(12-8-15)27-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyCAIIUUQRGUIPCF-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.90
Rot. Bonds8

About 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 1099108) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID1099108
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C20H21FN4O2/c1-3-26-16-9-5-14(6-10-16)23-19-18(21)13-22-20(25-19)24-15-7-11-17(12-8-15)27-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyCAIIUUQRGUIPCF-UHFFFAOYSA-N
XLogP4.90
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 1099108) is 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is CCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is CAIIUUQRGUIPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-3-26-16-9-5-14(6-10-16)23-19-18(21)13-22-20(25-19)24-15-7-11-17(12-8-15)27-4-2/h5-13H,3-4H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 368.41 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 1099108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).