7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

C15H14IN3O3 — CID 138555553

IUPAC7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCOc1ccc(-n2cc(I)c3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C15H14IN3O3/c1-21-6-7-22-11-4-2-10(3-5-11)19-8-12(16)13-14(19)15(20)18-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,20)
InChIKeyYXNSILVADZCRFZ-UHFFFAOYSA-N
MW411.20 g/mol
LogP2.34
Rot. Bonds5

About 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138555553) has the molecular formula C15H14IN3O3 and a molecular weight of 411.20 g/mol. Its IUPAC name is 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138555553
Molecular FormulaC15H14IN3O3
Molecular Weight411.20 g/mol
Exact Mass411.01
IUPAC Name7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCOc1ccc(-n2cc(I)c3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C15H14IN3O3/c1-21-6-7-22-11-4-2-10(3-5-11)19-8-12(16)13-14(19)15(20)18-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,20)
InChIKeyYXNSILVADZCRFZ-UHFFFAOYSA-N
XLogP2.34
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135911556
N-(4-methoxyphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908722
N-(4-Ethoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908655
N-(4-Methoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908664
N-(4-ethoxyphenyl)-2-{5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),5,8-trien-4-yl}acetamide
CID 91908627
N-(4-ethoxyphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908702
N-(4-Ethoxyphenyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazine-3-carboxamide
CID 91909088
2-{[2-(2-Ethoxyethoxy)ethyl]sulfanyl}-3-[4-(2,2,2-trifluoroethoxy)phenyl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 59416290
2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 59416321
2-(Ethylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 59416330
2-(Propylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 59416379
2-(3-ethoxypropylsulfanyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 59416381

Frequently Asked Questions

What is the IUPAC name of 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138555553) is 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is COCCOc1ccc(-n2cc(I)c3nc[nH]c(=O)c32)cc1.
What is the InChIKey of 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is YXNSILVADZCRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O3/c1-21-6-7-22-11-4-2-10(3-5-11)19-8-12(16)13-14(19)15(20)18-9-17-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,20).
What are the key properties of 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 411.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138555553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).