[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate

C14H17FN4O5S — CID 138700994

IUPAC[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate
SMILESCOc1nc(C)c(N)c(NCc2ccc(OS(=O)(=O)OC)cc2F)n1
InChIInChI=1S/C14H17FN4O5S/c1-8-12(16)13(19-14(18-8)22-2)17-7-9-4-5-10(6-11(9)15)24-25(20,21)23-3/h4-6H,7,16H2,1-3H3,(H,17,18,19)
InChIKeyXPKDORGNKYHROT-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.40
Rot. Bonds7

About [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate

[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate (PubChem CID 138700994) has the molecular formula C14H17FN4O5S and a molecular weight of 372.38 g/mol. Its IUPAC name is [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate.

Molecular Properties

Compound Name[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate
PubChem CID138700994
Molecular FormulaC14H17FN4O5S
Molecular Weight372.38 g/mol
Exact Mass372.09
IUPAC Name[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate
SMILESCOc1nc(C)c(N)c(NCc2ccc(OS(=O)(=O)OC)cc2F)n1
InChIInChI=1S/C14H17FN4O5S/c1-8-12(16)13(19-14(18-8)22-2)17-7-9-4-5-10(6-11(9)15)24-25(20,21)23-3/h4-6H,7,16H2,1-3H3,(H,17,18,19)
InChIKeyXPKDORGNKYHROT-UHFFFAOYSA-N
XLogP1.40
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate with MolForge

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Related Compounds

3-amino-N-[(2-fluoro-4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 72713422
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
4-methoxy-N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)benzenesulfonamide
CID 122302660
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103816354
2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102878450
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]pyridin-3-amine
CID 102878458
6-chloro-4-N-[(5-fluoro-4-methoxy-2-methylphenyl)methyl]pyrimidine-2,4,5-triamine
CID 162767108
5-chloro-2-fluoro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 102876267
1-(2-fluoro-4-methoxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 102876374
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate?
The IUPAC name of [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate (CID 138700994) is [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate.
What is the SMILES notation for [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate?
The canonical SMILES for [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate is COc1nc(C)c(N)c(NCc2ccc(OS(=O)(=O)OC)cc2F)n1.
What is the InChIKey of [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate?
The InChIKey is XPKDORGNKYHROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O5S/c1-8-12(16)13(19-14(18-8)22-2)17-7-9-4-5-10(6-11(9)15)24-25(20,21)23-3/h4-6H,7,16H2,1-3H3,(H,17,18,19).
What are the key properties of [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate?
[4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate has a molecular weight of 372.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-amino-2-methoxy-6-methylpyrimidin-4-yl)amino]methyl]-3-fluorophenyl] methyl sulfate is sourced from PubChem (CID 138700994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).