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

C11H12ClFN4S — CID 80799984

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1
InChIInChI=1S/C11H12ClFN4S/c1-14-11-15-5-8(13)10(16-11)17(2)6-7-3-4-9(12)18-7/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyGLJXRGPUKVICEJ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.01
Rot. Bonds4

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

4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 80799984) has the molecular formula C11H12ClFN4S and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID80799984
Molecular FormulaC11H12ClFN4S
Molecular Weight286.76 g/mol
Exact Mass286.05
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1
InChIInChI=1S/C11H12ClFN4S/c1-14-11-15-5-8(13)10(16-11)17(2)6-7-3-4-9(12)18-7/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyGLJXRGPUKVICEJ-UHFFFAOYSA-N
XLogP3.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.01
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]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine (CID 80799984) is 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine is CNc1ncc(F)c(N(C)Cc2ccc(Cl)s2)n1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is GLJXRGPUKVICEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4S/c1-14-11-15-5-8(13)10(16-11)17(2)6-7-3-4-9(12)18-7/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 286.76 g/mol, XLogP of 3.01, 4 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]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80799984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).