methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate

C11H12ClFN4O2 — CID 22060809

IUPACmethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate
SMILESCOC(=O)C1(Nc2nc(Cl)ncc2F)CC=CN1C
InChIInChI=1S/C11H12ClFN4O2/c1-17-5-3-4-11(17,9(18)19-2)16-8-7(13)6-14-10(12)15-8/h3,5-6H,4H2,1-2H3,(H,14,15,16)
InChIKeyISQJOHISDPMWPB-UHFFFAOYSA-N
MW286.69 g/mol
LogP1.40
Rot. Bonds3

About methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate

methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate (PubChem CID 22060809) has the molecular formula C11H12ClFN4O2 and a molecular weight of 286.69 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate
PubChem CID22060809
Molecular FormulaC11H12ClFN4O2
Molecular Weight286.69 g/mol
Exact Mass286.06
IUPAC Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate
SMILESCOC(=O)C1(Nc2nc(Cl)ncc2F)CC=CN1C
InChIInChI=1S/C11H12ClFN4O2/c1-17-5-3-4-11(17,9(18)19-2)16-8-7(13)6-14-10(12)15-8/h3,5-6H,4H2,1-2H3,(H,14,15,16)
InChIKeyISQJOHISDPMWPB-UHFFFAOYSA-N
XLogP1.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate?
The IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate (CID 22060809) is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate is COC(=O)C1(Nc2nc(Cl)ncc2F)CC=CN1C.
What is the InChIKey of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate?
The InChIKey is ISQJOHISDPMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2/c1-17-5-3-4-11(17,9(18)19-2)16-8-7(13)6-14-10(12)15-8/h3,5-6H,4H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate?
methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate has a molecular weight of 286.69 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methyl-3H-pyrrole-2-carboxylate is sourced from PubChem (CID 22060809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).