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

C20H21FN4 — CID 802949

IUPAC2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCc1ccc(C)c(Nc2ncc(F)c(Nc3cc(C)ccc3C)n2)c1
InChIInChI=1S/C20H21FN4/c1-12-5-7-14(3)17(9-12)23-19-16(21)11-22-20(25-19)24-18-10-13(2)6-8-15(18)4/h5-11H,1-4H3,(H2,22,23,24,25)
InChIKeyXCTIXWOSNPWXFO-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.34
Rot. Bonds4

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

2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 802949) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID802949
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCc1ccc(C)c(Nc2ncc(F)c(Nc3cc(C)ccc3C)n2)c1
InChIInChI=1S/C20H21FN4/c1-12-5-7-14(3)17(9-12)23-19-16(21)11-22-20(25-19)24-18-10-13(2)6-8-15(18)4/h5-11H,1-4H3,(H2,22,23,24,25)
InChIKeyXCTIXWOSNPWXFO-UHFFFAOYSA-N
XLogP5.34
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine (CID 802949) is 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine is Cc1ccc(C)c(Nc2ncc(F)c(Nc3cc(C)ccc3C)n2)c1.
What is the InChIKey of 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is XCTIXWOSNPWXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-12-5-7-14(3)17(9-12)23-19-16(21)11-22-20(25-19)24-18-10-13(2)6-8-15(18)4/h5-11H,1-4H3,(H2,22,23,24,25).
What are the key properties of 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 336.41 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2,5-dimethylphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 802949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).