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

C13H21N3O2 — CID 136627190

IUPAC2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)CNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)8-14-6-11-15-10-4-5-18-7-9(10)12(17)16-11/h14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNKTWNNKNOBQTBV-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.98
Rot. Bonds3

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

2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627190) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627190
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)CNCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H21N3O2/c1-13(2,3)8-14-6-11-15-10-4-5-18-7-9(10)12(17)16-11/h14H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyNKTWNNKNOBQTBV-UHFFFAOYSA-N
XLogP0.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627190) is 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(C)(C)CNCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NKTWNNKNOBQTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)8-14-6-11-15-10-4-5-18-7-9(10)12(17)16-11/h14H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(2,2-dimethylpropylamino)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, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylpropylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).