2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine

C13H17FN4S — CID 106015477

IUPAC2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccc(CC)s2)n1
InChIInChI=1S/C13H17FN4S/c1-3-9-5-6-10(19-9)7-16-12-11(14)8-17-13(18-12)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyHNUUGACLEBYDQC-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.28
Rot. Bonds6

About 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine

2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 106015477) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID106015477
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccc(CC)s2)n1
InChIInChI=1S/C13H17FN4S/c1-3-9-5-6-10(19-9)7-16-12-11(14)8-17-13(18-12)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyHNUUGACLEBYDQC-UHFFFAOYSA-N
XLogP3.28
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-ethyl-5-fluoro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
CID 80817939
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidin-4-amine
CID 106014067
2-N-ethyl-5-fluoro-4-N-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
CID 81174335
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80771845
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346
4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80794799
4-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384148
N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
CID 104840172
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679
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-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80797043
5-fluoro-4-N-(1,2-oxazol-5-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 114187078

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine (CID 106015477) is 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2ccc(CC)s2)n1.
What is the InChIKey of 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is HNUUGACLEBYDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-9-5-6-10(19-9)7-16-12-11(14)8-17-13(18-12)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 280.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 106015477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).