6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine

C18H17ClFN5O — CID 19153096

IUPAC6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H17ClFN5O/c1-2-26-15-6-4-3-5-14(15)25-18-16(21)17(22-10-23-18)24-11-7-8-13(20)12(19)9-11/h3-10H,2,21H2,1H3,(H2,22,23,24,25)
InChIKeyXGNZJZINVKPTIJ-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.74
Rot. Bonds6

About 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine

6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153096) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19153096
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H17ClFN5O/c1-2-26-15-6-4-3-5-14(15)25-18-16(21)17(22-10-23-18)24-11-7-8-13(20)12(19)9-11/h3-10H,2,21H2,1H3,(H2,22,23,24,25)
InChIKeyXGNZJZINVKPTIJ-UHFFFAOYSA-N
XLogP4.74
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine (CID 19153096) is 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine is CCOc1ccccc1Nc1ncnc(Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is XGNZJZINVKPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-2-26-15-6-4-3-5-14(15)25-18-16(21)17(22-10-23-18)24-11-7-8-13(20)12(19)9-11/h3-10H,2,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine?
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 373.82 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).