6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine

C14H17ClFN5 — CID 19136830

IUPAC6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
SMILESCCN(CC)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C14H17ClFN5/c1-3-21(4-2)14-12(17)13(18-8-19-14)20-9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19,20)
InChIKeyKNFKALBOUCQHDA-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.44
Rot. Bonds5

About 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine

6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine (PubChem CID 19136830) has the molecular formula C14H17ClFN5 and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
PubChem CID19136830
Molecular FormulaC14H17ClFN5
Molecular Weight309.78 g/mol
Exact Mass309.12
IUPAC Name6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
SMILESCCN(CC)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C14H17ClFN5/c1-3-21(4-2)14-12(17)13(18-8-19-14)20-9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19,20)
InChIKeyKNFKALBOUCQHDA-UHFFFAOYSA-N
XLogP3.44
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19136455
4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 19139861
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
6-N-(3-chloro-4-fluorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19149642
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
6-N-(3,4-difluorophenyl)-4-N,4-N-bis(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 19141696
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N,4-N-diethyl-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19136861

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine (CID 19136830) is 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine is CCN(CC)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine?
The InChIKey is KNFKALBOUCQHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5/c1-3-21(4-2)14-12(17)13(18-8-19-14)20-9-5-6-11(16)10(15)7-9/h5-8H,3-4,17H2,1-2H3,(H,18,19,20).
What are the key properties of 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine?
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine has a molecular weight of 309.78 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).