2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

C11H17N3O2 — CID 136699506

IUPAC2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCNCCCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C11H17N3O2/c1-12-5-2-3-10-13-9-7-16-6-4-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyLAWVWWNURJOKKC-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.01
Rot. Bonds4

About 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 136699506) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID136699506
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCNCCCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C11H17N3O2/c1-12-5-2-3-10-13-9-7-16-6-4-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyLAWVWWNURJOKKC-UHFFFAOYSA-N
XLogP-0.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-[(2-Methoxy-ethylamino)-methyl]-3,5,7,8tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136627242
2-Ethyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272495
2-Methyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272534
But-2-yne;ethane;11-methyl-13-(methylamino)-6-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 177152220
2-(Pyrrolidin-3-ylmethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671950
2-(Pyrrolidin-2-ylmethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671951
2-Piperidin-4-yl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671952
2-Piperidin-3-yl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671953
2-[2-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671983
2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671984
2-Acetyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (CID 136699506) is 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is CNCCCc1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is LAWVWWNURJOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-12-5-2-3-10-13-9-7-16-6-4-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one has a molecular weight of 223.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136699506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).