2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine

C11H15FN6 — CID 80829928

IUPAC2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2nccn2C)n1
InChIInChI=1S/C11H15FN6/c1-3-13-11-16-6-8(12)10(17-11)15-7-9-14-4-5-18(9)2/h4-6H,3,7H2,1-2H3,(H2,13,15,16,17)
InChIKeyORLWUMXTYQAIQR-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.39
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 80829928) has the molecular formula C11H15FN6 and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID80829928
Molecular FormulaC11H15FN6
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2nccn2C)n1
InChIInChI=1S/C11H15FN6/c1-3-13-11-16-6-8(12)10(17-11)15-7-9-14-4-5-18(9)2/h4-6H,3,7H2,1-2H3,(H2,13,15,16,17)
InChIKeyORLWUMXTYQAIQR-UHFFFAOYSA-N
XLogP1.39
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 80829925
5-fluoro-2-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 80914824
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80771845
5-bromo-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 104924181
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
4-N-(cyclopentylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80783715
2-N-ethyl-5-fluoro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
CID 80817939
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
4-N-ethyl-2-N-[(1-methylimidazol-2-yl)methyl]-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80814989

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 80829928) is 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2nccn2C)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ORLWUMXTYQAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6/c1-3-13-11-16-6-8(12)10(17-11)15-7-9-14-4-5-18(9)2/h4-6H,3,7H2,1-2H3,(H2,13,15,16,17).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 250.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80829928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).