2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C11H17N3O3 — CID 136627242

IUPAC2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOCCNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H17N3O3/c1-16-5-3-12-6-10-13-9-2-4-17-7-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyNQZVPWYNIKHPEB-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.42
Rot. Bonds5

About 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627242) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627242
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOCCNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H17N3O3/c1-16-5-3-12-6-10-13-9-2-4-17-7-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyNQZVPWYNIKHPEB-UHFFFAOYSA-N
XLogP-0.42
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627242) is 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is COCCNCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NQZVPWYNIKHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-16-5-3-12-6-10-13-9-2-4-17-7-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 239.27 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).