2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine

C16H9Cl2F3N4 — CID 5302485

IUPAC2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(F)c(Nc3ccc(F)c(Cl)c3)n2)cc1Cl
InChIInChI=1S/C16H9Cl2F3N4/c17-10-5-8(1-3-12(10)19)23-15-14(21)7-22-16(25-15)24-9-2-4-13(20)11(18)6-9/h1-7H,(H2,22,23,24,25)
InChIKeyXQRHPKQKRNZATB-UHFFFAOYSA-N
MW385.18 g/mol
LogP5.69
Rot. Bonds4

About 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine

2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 5302485) has the molecular formula C16H9Cl2F3N4 and a molecular weight of 385.18 g/mol. Its IUPAC name is 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID5302485
Molecular FormulaC16H9Cl2F3N4
Molecular Weight385.18 g/mol
Exact Mass384.02
IUPAC Name2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(F)c(Nc3ccc(F)c(Cl)c3)n2)cc1Cl
InChIInChI=1S/C16H9Cl2F3N4/c17-10-5-8(1-3-12(10)19)23-15-14(21)7-22-16(25-15)24-9-2-4-13(20)11(18)6-9/h1-7H,(H2,22,23,24,25)
InChIKeyXQRHPKQKRNZATB-UHFFFAOYSA-N
XLogP5.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.18
LogP ≤ 55.69
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(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine (CID 5302485) is 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(F)c(Nc3ccc(F)c(Cl)c3)n2)cc1Cl.
What is the InChIKey of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is XQRHPKQKRNZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4/c17-10-5-8(1-3-12(10)19)23-15-14(21)7-22-16(25-15)24-9-2-4-13(20)11(18)6-9/h1-7H,(H2,22,23,24,25).
What are the key properties of 2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine?
2-N,4-N-bis(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 385.18 g/mol, XLogP of 5.69, 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(3-chloro-4-fluorophenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 5302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).