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

C11H17N3O2 — CID 136627261

IUPAC2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H17N3O2/c1-7(2)12-5-10-13-9-3-4-16-6-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyNDPFZCKDAMSUHI-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.34
Rot. Bonds3

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

2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627261) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627261
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H17N3O2/c1-7(2)12-5-10-13-9-3-4-16-6-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyNDPFZCKDAMSUHI-UHFFFAOYSA-N
XLogP0.34
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627261) is 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(C)NCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NDPFZCKDAMSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(2)12-5-10-13-9-3-4-16-6-8(9)11(15)14-10/h7,12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 223.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).