2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine

C13H15ClFN5 — CID 173130432

IUPAC2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
SMILESCCNc1nc(NCc2ccc(F)c(Cl)c2)ncc1N
InChIInChI=1S/C13H15ClFN5/c1-2-17-12-11(16)7-19-13(20-12)18-6-8-3-4-10(15)9(14)5-8/h3-5,7H,2,6,16H2,1H3,(H2,17,18,19,20)
InChIKeyOKNPNLDZRJOUQH-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.90
Rot. Bonds5

About 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine

2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine (PubChem CID 173130432) has the molecular formula C13H15ClFN5 and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
PubChem CID173130432
Molecular FormulaC13H15ClFN5
Molecular Weight295.75 g/mol
Exact Mass295.10
IUPAC Name2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
SMILESCCNc1nc(NCc2ccc(F)c(Cl)c2)ncc1N
InChIInChI=1S/C13H15ClFN5/c1-2-17-12-11(16)7-19-13(20-12)18-6-8-3-4-10(15)9(14)5-8/h3-5,7H,2,6,16H2,1H3,(H2,17,18,19,20)
InChIKeyOKNPNLDZRJOUQH-UHFFFAOYSA-N
XLogP2.90
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80832311
N-[2-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 68541096
2-N-[(3-chloro-4-fluorophenyl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80832000
3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide
CID 68540665
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
CID 80934899
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
3,5,6-trichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 102750986
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
CID 103518057

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine (CID 173130432) is 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine is CCNc1nc(NCc2ccc(F)c(Cl)c2)ncc1N.
What is the InChIKey of 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine?
The InChIKey is OKNPNLDZRJOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5/c1-2-17-12-11(16)7-19-13(20-12)18-6-8-3-4-10(15)9(14)5-8/h3-5,7H,2,6,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine?
2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine has a molecular weight of 295.75 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine is sourced from PubChem (CID 173130432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).