methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C16H13FN4O3 — CID 59802101

IUPACmethyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12
InChIInChI=1S/C16H13FN4O3/c1-24-16(23)11-7-18-13-12(11)20-8-21-14(13)15(22)19-6-9-2-4-10(17)5-3-9/h2-5,7-8,18H,6H2,1H3,(H,19,22)
InChIKeyKAEJRKPMQMZJDO-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 59802101) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID59802101
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12
InChIInChI=1S/C16H13FN4O3/c1-24-16(23)11-7-18-13-12(11)20-8-21-14(13)15(22)19-6-9-2-4-10(17)5-3-9/h2-5,7-8,18H,6H2,1H3,(H,19,22)
InChIKeyKAEJRKPMQMZJDO-UHFFFAOYSA-N
XLogP1.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 59802101) is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is KAEJRKPMQMZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-24-16(23)11-7-18-13-12(11)20-8-21-14(13)15(22)19-6-9-2-4-10(17)5-3-9/h2-5,7-8,18H,6H2,1H3,(H,19,22).
What are the key properties of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59802101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).