methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C17H15FN4O3 — CID 143679895

IUPACmethyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12
InChIInChI=1S/C17H15FN4O3/c1-9-12(17(24)25-2)13-14(22-9)15(21-8-20-13)16(23)19-7-10-3-5-11(18)6-4-10/h3-6,8,22H,7H2,1-2H3,(H,19,23)
InChIKeyLAJSBQVCCUSZGP-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.12
Rot. Bonds4

About methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 143679895) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID143679895
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Namemethyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12
InChIInChI=1S/C17H15FN4O3/c1-9-12(17(24)25-2)13-14(22-9)15(21-8-20-13)16(23)19-7-10-3-5-11(18)6-4-10/h3-6,8,22H,7H2,1-2H3,(H,19,23)
InChIKeyLAJSBQVCCUSZGP-UHFFFAOYSA-N
XLogP2.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

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ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746607
ethyl 4-(7H-purin-6-ylamino)benzoate
CID 692130
butyl 4-(9H-purin-6-ylamino)benzoate
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CID 3000030
methyl 4-phenyl-1H-imidazo[4,5-c]pyridine-6-carboxylate
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Methyl 4-[(7-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]benzoate
CID 4099691
Methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160687
Methyl 7-fluoro-6-(phenylamino)-1H-benzo[d]imidazole-5-carboxylate
CID 11818480
methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyridine-3-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693174
methyl 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(pyrazine-2-carbonylamino)methyl]cyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 143679895) is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c(C)[nH]c2c(C(=O)NCc3ccc(F)cc3)ncnc12.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is LAJSBQVCCUSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-9-12(17(24)25-2)13-14(22-9)15(21-8-20-13)16(23)19-7-10-3-5-11(18)6-4-10/h3-6,8,22H,7H2,1-2H3,(H,19,23).
What are the key properties of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 4-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 342.33 g/mol, XLogP of 2.12, 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]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 143679895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).