5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C18H21N3O3 — CID 142556161

IUPAC5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cn(-c2ccc(OCCC(C)(C)O)cc2)c2c(=O)[nH]cnc12
InChIInChI=1S/C18H21N3O3/c1-12-10-21(16-15(12)19-11-20-17(16)22)13-4-6-14(7-5-13)24-9-8-18(2,3)23/h4-7,10-11,23H,8-9H2,1-3H3,(H,19,20,22)
InChIKeyICODZCNOGAKPPH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.56
Rot. Bonds5

About 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 142556161) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID142556161
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cn(-c2ccc(OCCC(C)(C)O)cc2)c2c(=O)[nH]cnc12
InChIInChI=1S/C18H21N3O3/c1-12-10-21(16-15(12)19-11-20-17(16)22)13-4-6-14(7-5-13)24-9-8-18(2,3)23/h4-7,10-11,23H,8-9H2,1-3H3,(H,19,20,22)
InChIKeyICODZCNOGAKPPH-UHFFFAOYSA-N
XLogP2.56
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 142556161) is 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cn(-c2ccc(OCCC(C)(C)O)cc2)c2c(=O)[nH]cnc12.
What is the InChIKey of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ICODZCNOGAKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-10-21(16-15(12)19-11-20-17(16)22)13-4-6-14(7-5-13)24-9-8-18(2,3)23/h4-7,10-11,23H,8-9H2,1-3H3,(H,19,20,22).
What are the key properties of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 327.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142556161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).