methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

C8H9N3O2 — CID 57499744

IUPACmethyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2c1NC=NC2
InChIInChI=1S/C8H9N3O2/c1-13-8(12)5-2-10-6-3-9-4-11-7(5)6/h2,4,10H,3H2,1H3,(H,9,11)
InChIKeyPIXZXRUAILSETR-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.76
Rot. Bonds1

About methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 57499744) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID57499744
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Namemethyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c[nH]c2c1NC=NC2
InChIInChI=1S/C8H9N3O2/c1-13-8(12)5-2-10-6-3-9-4-11-7(5)6/h2,4,10H,3H2,1H3,(H,9,11)
InChIKeyPIXZXRUAILSETR-UHFFFAOYSA-N
XLogP0.76
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, methyl ester
CID 142936
2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
CID 11084808
Ethyl 4,5-diaminopyridine-3-carboxylate
CID 58278930
methyl 1H-imidazo(4,5-c)pyridine-7-carboxylate
CID 145926678
Methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
4,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 137483
4-Oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 135408952
methyl 2-hydroxy-1H-imidazo[4,5-c]pyridine-7-carboxylate
CID 139026429
Ethyl 4-amino-2-methyl-1H-pyrrole-3-carboxylate
CID 12339483
2-Cyano-4-ethoxycarbonyl-3-aminopyrrole
CID 76072410
ethyl 4-ethyl-2-methyl-1H-pyrrole-3-carboxylate
CID 86227745
Tetrahydropyrrolopyrimidine-7-carboxylic acid
CID 129796845

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 57499744) is methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c[nH]c2c1NC=NC2.
What is the InChIKey of methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is PIXZXRUAILSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-13-8(12)5-2-10-6-3-9-4-11-7(5)6/h2,4,10H,3H2,1H3,(H,9,11).
What are the key properties of methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 57499744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).