[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate

C12H9ClFN3O4 — CID 121331862

IUPAC[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate
SMILESCOc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1OC(=O)O
InChIInChI=1S/C12H9ClFN3O4/c1-20-8-9(15)16-10(17-11(8)21-12(18)19)5-2-3-6(13)7(14)4-5/h2-4H,1H3,(H,18,19)(H2,15,16,17)
InChIKeySQQFAGFMADHGGA-UHFFFAOYSA-N
MW313.67 g/mol
LogP2.58
Rot. Bonds3

About [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate

[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate (PubChem CID 121331862) has the molecular formula C12H9ClFN3O4 and a molecular weight of 313.67 g/mol. Its IUPAC name is [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate
PubChem CID121331862
Molecular FormulaC12H9ClFN3O4
Molecular Weight313.67 g/mol
Exact Mass313.03
IUPAC Name[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate
SMILESCOc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1OC(=O)O
InChIInChI=1S/C12H9ClFN3O4/c1-20-8-9(15)16-10(17-11(8)21-12(18)19)5-2-3-6(13)7(14)4-5/h2-4H,1H3,(H,18,19)(H2,15,16,17)
InChIKeySQQFAGFMADHGGA-UHFFFAOYSA-N
XLogP2.58
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate?
The IUPAC name of [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate (CID 121331862) is [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate?
The canonical SMILES for [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate is COc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1OC(=O)O.
What is the InChIKey of [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate?
The InChIKey is SQQFAGFMADHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O4/c1-20-8-9(15)16-10(17-11(8)21-12(18)19)5-2-3-6(13)7(14)4-5/h2-4H,1H3,(H,18,19)(H2,15,16,17).
What are the key properties of [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate?
[6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate has a molecular weight of 313.67 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(4-chloro-3-fluorophenyl)-5-methoxypyrimidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 121331862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).