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

C10H10BrFN4S — CID 80806087

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1cc(Br)cs1)c1nc(N)ncc1F
InChIInChI=1S/C10H10BrFN4S/c1-16(4-7-2-6(11)5-17-7)9-8(12)3-14-10(13)15-9/h2-3,5H,4H2,1H3,(H2,13,14,15)
InChIKeyAOHKZACAHWUYID-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.66
Rot. Bonds3

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

4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80806087) has the molecular formula C10H10BrFN4S and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80806087
Molecular FormulaC10H10BrFN4S
Molecular Weight317.19 g/mol
Exact Mass315.98
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1cc(Br)cs1)c1nc(N)ncc1F
InChIInChI=1S/C10H10BrFN4S/c1-16(4-7-2-6(11)5-17-7)9-8(12)3-14-10(13)15-9/h2-3,5H,4H2,1H3,(H2,13,14,15)
InChIKeyAOHKZACAHWUYID-UHFFFAOYSA-N
XLogP2.66
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80806087) is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CN(Cc1cc(Br)cs1)c1nc(N)ncc1F.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is AOHKZACAHWUYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4S/c1-16(4-7-2-6(11)5-17-7)9-8(12)3-14-10(13)15-9/h2-3,5H,4H2,1H3,(H2,13,14,15).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 317.19 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80806087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).