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

C10H10ClFN4S — CID 80835371

IUPAC4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCc2ccc(Cl)s2)n1
InChIInChI=1S/C10H10ClFN4S/c1-13-10-15-5-7(12)9(16-10)14-4-6-2-3-8(11)17-6/h2-3,5H,4H2,1H3,(H2,13,14,15,16)
InChIKeyBQQZXIZIHQUWQB-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.98
Rot. Bonds4

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

4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80835371) has the molecular formula C10H10ClFN4S and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80835371
Molecular FormulaC10H10ClFN4S
Molecular Weight272.74 g/mol
Exact Mass272.03
IUPAC Name4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCc2ccc(Cl)s2)n1
InChIInChI=1S/C10H10ClFN4S/c1-13-10-15-5-7(12)9(16-10)14-4-6-2-3-8(11)17-6/h2-3,5H,4H2,1H3,(H2,13,14,15,16)
InChIKeyBQQZXIZIHQUWQB-UHFFFAOYSA-N
XLogP2.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80835371) is 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NCc2ccc(Cl)s2)n1.
What is the InChIKey of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is BQQZXIZIHQUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4S/c1-13-10-15-5-7(12)9(16-10)14-4-6-2-3-8(11)17-6/h2-3,5H,4H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 272.74 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 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-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80835371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).