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

C17H14N4O5 — CID 59461894

IUPACmethyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)OC)ncnc23)cc1
InChIInChI=1S/C17H14N4O5/c1-25-16(23)10-5-3-9(4-6-10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2/h3-8,18H,1-2H3,(H,21,22)
InChIKeyUTFVBWJMHISEQV-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.78
Rot. Bonds4

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

methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (PubChem CID 59461894) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
PubChem CID59461894
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Namemethyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)OC)ncnc23)cc1
InChIInChI=1S/C17H14N4O5/c1-25-16(23)10-5-3-9(4-6-10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2/h3-8,18H,1-2H3,(H,21,22)
InChIKeyUTFVBWJMHISEQV-UHFFFAOYSA-N
XLogP1.78
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate (CID 59461894) is methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is COC(=O)c1ccc(C(=O)Nc2c[nH]c3c(C(=O)OC)ncnc23)cc1.
What is the InChIKey of methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is UTFVBWJMHISEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-25-16(23)10-5-3-9(4-6-10)15(22)21-11-7-18-13-12(11)19-8-20-14(13)17(24)26-2/h3-8,18H,1-2H3,(H,21,22).
What are the key properties of methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate?
methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-methoxycarbonylbenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 59461894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).