4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine

C15H14ClFN6 — CID 133431082

IUPAC4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ncnc(-n2cccn2)c1N
InChIInChI=1S/C15H14ClFN6/c1-22(8-10-3-4-11(16)12(17)7-10)14-13(18)15(20-9-19-14)23-6-2-5-21-23/h2-7,9H,8,18H2,1H3
InChIKeyIGQVXPHUNOBGME-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.67
Rot. Bonds4

About 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine

4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine (PubChem CID 133431082) has the molecular formula C15H14ClFN6 and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine
PubChem CID133431082
Molecular FormulaC15H14ClFN6
Molecular Weight332.77 g/mol
Exact Mass332.10
IUPAC Name4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine
SMILESCN(Cc1ccc(Cl)c(F)c1)c1ncnc(-n2cccn2)c1N
InChIInChI=1S/C15H14ClFN6/c1-22(8-10-3-4-11(16)12(17)7-10)14-13(18)15(20-9-19-14)23-6-2-5-21-23/h2-7,9H,8,18H2,1H3
InChIKeyIGQVXPHUNOBGME-UHFFFAOYSA-N
XLogP2.67
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine (CID 133431082) is 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine is CN(Cc1ccc(Cl)c(F)c1)c1ncnc(-n2cccn2)c1N.
What is the InChIKey of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The InChIKey is IGQVXPHUNOBGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6/c1-22(8-10-3-4-11(16)12(17)7-10)14-13(18)15(20-9-19-14)23-6-2-5-21-23/h2-7,9H,8,18H2,1H3.
What are the key properties of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine?
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine has a molecular weight of 332.77 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-methyl-6-pyrazol-1-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 133431082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).