3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole

C20H21N5O4 — CID 121401359

IUPAC3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(Cn2ccc3nc(C)nc(OCc4cc(C)on4)c32)nc1OC
InChIInChI=1S/C20H21N5O4/c1-12-9-15(24-29-12)11-28-20-18-16(21-13(2)22-20)7-8-25(18)10-14-5-6-17(26-3)19(23-14)27-4/h5-9H,10-11H2,1-4H3
InChIKeyCXRMGECNTJCHQE-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.08
Rot. Bonds7

About 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole

3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole (PubChem CID 121401359) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole
PubChem CID121401359
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole
SMILESCOc1ccc(Cn2ccc3nc(C)nc(OCc4cc(C)on4)c32)nc1OC
InChIInChI=1S/C20H21N5O4/c1-12-9-15(24-29-12)11-28-20-18-16(21-13(2)22-20)7-8-25(18)10-14-5-6-17(26-3)19(23-14)27-4/h5-9H,10-11H2,1-4H3
InChIKeyCXRMGECNTJCHQE-UHFFFAOYSA-N
XLogP3.08
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole (CID 121401359) is 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole is COc1ccc(Cn2ccc3nc(C)nc(OCc4cc(C)on4)c32)nc1OC.
What is the InChIKey of 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole?
The InChIKey is CXRMGECNTJCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-12-9-15(24-29-12)11-28-20-18-16(21-13(2)22-20)7-8-25(18)10-14-5-6-17(26-3)19(23-14)27-4/h5-9H,10-11H2,1-4H3.
What are the key properties of 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole?
3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole has a molecular weight of 395.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxymethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 121401359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).