2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

C21H17ClFN7 — CID 59353835

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(-c3cncnc3)c(NCCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H17ClFN7/c22-18-9-16(1-2-19(18)23)29-21-28-12-17(15-10-25-13-26-11-15)20(30-21)27-8-5-14-3-6-24-7-4-14/h1-4,6-7,9-13H,5,8H2,(H2,27,28,29,30)
InChIKeyKTGZJHAKYHLNBC-UHFFFAOYSA-N
MW421.87 g/mol
LogP4.52
Rot. Bonds7

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (PubChem CID 59353835) has the molecular formula C21H17ClFN7 and a molecular weight of 421.87 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
PubChem CID59353835
Molecular FormulaC21H17ClFN7
Molecular Weight421.87 g/mol
Exact Mass421.12
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(-c3cncnc3)c(NCCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H17ClFN7/c22-18-9-16(1-2-19(18)23)29-21-28-12-17(15-10-25-13-26-11-15)20(30-21)27-8-5-14-3-6-24-7-4-14/h1-4,6-7,9-13H,5,8H2,(H2,27,28,29,30)
InChIKeyKTGZJHAKYHLNBC-UHFFFAOYSA-N
XLogP4.52
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (CID 59353835) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(-c3cncnc3)c(NCCc3ccncc3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The InChIKey is KTGZJHAKYHLNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7/c22-18-9-16(1-2-19(18)23)29-21-28-12-17(15-10-25-13-26-11-15)20(30-21)27-8-5-14-3-6-24-7-4-14/h1-4,6-7,9-13H,5,8H2,(H2,27,28,29,30).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine has a molecular weight of 421.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-(2-pyridin-4-ylethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 59353835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).