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

C13H21N3O2 — CID 136627231

IUPAC2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)CNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H21N3O2/c1-3-9(2)6-14-7-12-15-11-4-5-18-8-10(11)13(17)16-12/h9,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyBWPCUMPXXNQYSZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.98
Rot. Bonds5

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

2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627231) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627231
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)CNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H21N3O2/c1-3-9(2)6-14-7-12-15-11-4-5-18-8-10(11)13(17)16-12/h9,14H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyBWPCUMPXXNQYSZ-UHFFFAOYSA-N
XLogP0.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627231) is 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCC(C)CNCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BWPCUMPXXNQYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-9(2)6-14-7-12-15-11-4-5-18-8-10(11)13(17)16-12/h9,14H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 251.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).