4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C23H25ClFN5O — CID 16722567

IUPAC4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H25ClFN5O/c1-16-15-26-23(29-22(16)27-18-6-9-20(24)21(25)14-18)28-17-4-7-19(8-5-17)31-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyKTNSSHYTKKTWLR-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.54
Rot. Bonds8

About 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 16722567) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID16722567
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H25ClFN5O/c1-16-15-26-23(29-22(16)27-18-6-9-20(24)21(25)14-18)28-17-4-7-19(8-5-17)31-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyKTNSSHYTKKTWLR-UHFFFAOYSA-N
XLogP5.54
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 16722567) is 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KTNSSHYTKKTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-16-15-26-23(29-22(16)27-18-6-9-20(24)21(25)14-18)28-17-4-7-19(8-5-17)31-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 441.94 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 16722567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).