5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine

C13H14ClFN4 — CID 135350582

IUPAC5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(N)ncc1-c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN4/c1-7(2)18-12-10(6-17-13(16)19-12)9-4-3-8(15)5-11(9)14/h3-7H,1-2H3,(H3,16,17,18,19)
InChIKeyNXGSZDIIXHBIOH-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.34
Rot. Bonds3

About 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine

5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 135350582) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID135350582
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(N)ncc1-c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN4/c1-7(2)18-12-10(6-17-13(16)19-12)9-4-3-8(15)5-11(9)14/h3-7H,1-2H3,(H3,16,17,18,19)
InChIKeyNXGSZDIIXHBIOH-UHFFFAOYSA-N
XLogP3.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 135350582) is 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1nc(N)ncc1-c1ccc(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is NXGSZDIIXHBIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-7(2)18-12-10(6-17-13(16)19-12)9-4-3-8(15)5-11(9)14/h3-7H,1-2H3,(H3,16,17,18,19).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine?
5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 280.73 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 135350582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).