2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C12H14FN5 — CID 80771845

IUPAC2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cccnc2)n1
InChIInChI=1S/C12H14FN5/c1-2-15-12-17-8-10(13)11(18-12)16-7-9-4-3-5-14-6-9/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyDXQWVDKTVZXSIR-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.05
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80771845) has the molecular formula C12H14FN5 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80771845
Molecular FormulaC12H14FN5
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cccnc2)n1
InChIInChI=1S/C12H14FN5/c1-2-15-12-17-8-10(13)11(18-12)16-7-9-4-3-5-14-6-9/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18)
InChIKeyDXQWVDKTVZXSIR-UHFFFAOYSA-N
XLogP2.05
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 62733975
5-methyl-4-N-propyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 117089684
4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80794799
2-N-ethyl-5-fluoro-4-N-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
CID 81174335
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 106015477
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346
2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 80829928
2-N-ethyl-5-fluoro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
CID 80817939
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
5-fluoro-4-N-[(4-methylphenyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80778083
2-N-ethyl-5-fluoro-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80780843

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 80771845) is 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2cccnc2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is DXQWVDKTVZXSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5/c1-2-15-12-17-8-10(13)11(18-12)16-7-9-4-3-5-14-6-9/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 247.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80771845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).