4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C12H14ClFN4S — CID 80800070

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClFN4S/c1-3-15-12-16-6-9(14)11(17-12)18(2)7-8-4-5-10(13)19-8/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyVYARRKKCHZNEKN-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.40
Rot. Bonds5

About 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80800070) has the molecular formula C12H14ClFN4S and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80800070
Molecular FormulaC12H14ClFN4S
Molecular Weight300.79 g/mol
Exact Mass300.06
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClFN4S/c1-3-15-12-16-6-9(14)11(17-12)18(2)7-8-4-5-10(13)19-8/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyVYARRKKCHZNEKN-UHFFFAOYSA-N
XLogP3.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80800070) is 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is VYARRKKCHZNEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4S/c1-3-15-12-16-6-9(14)11(17-12)18(2)7-8-4-5-10(13)19-8/h4-6H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 300.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chlorothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).