2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C10H12FN3O3 — CID 136558265

IUPAC2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)OCCF)C2
InChIInChI=1S/C10H12FN3O3/c1-6-12-8-5-14(10(16)17-3-2-11)4-7(8)9(15)13-6/h2-5H2,1H3,(H,12,13,15)
InChIKeyXIHMSUJWAUJHAU-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.50
Rot. Bonds2

About 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 136558265) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID136558265
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)OCCF)C2
InChIInChI=1S/C10H12FN3O3/c1-6-12-8-5-14(10(16)17-3-2-11)4-7(8)9(15)13-6/h2-5H2,1H3,(H,12,13,15)
InChIKeyXIHMSUJWAUJHAU-UHFFFAOYSA-N
XLogP0.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 136558265) is 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1nc2c(c(=O)[nH]1)CN(C(=O)OCCF)C2.
What is the InChIKey of 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is XIHMSUJWAUJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c1-6-12-8-5-14(10(16)17-3-2-11)4-7(8)9(15)13-6/h2-5H2,1H3,(H,12,13,15).
What are the key properties of 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 241.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-methyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136558265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).