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

C12H17N3O2 — CID 136671946

IUPAC2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCNC2)nc2c1COCC2
InChIInChI=1S/C12H17N3O2/c16-12-9-7-17-4-2-10(9)14-11(15-12)5-8-1-3-13-6-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyWETUMRQCBGSDPL-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.01
Rot. Bonds2

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

2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136671946) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136671946
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCNC2)nc2c1COCC2
InChIInChI=1S/C12H17N3O2/c16-12-9-7-17-4-2-10(9)14-11(15-12)5-8-1-3-13-6-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyWETUMRQCBGSDPL-UHFFFAOYSA-N
XLogP-0.01
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-[(Cyclopropylmethyl-amino)-methyl]-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136244074
(R)-2-((1-cyclopropylethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627222
2-[(1-Cyclopropylethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627223
(S)-2-((2-methylbutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627230
2-[(2-Methylbutylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627231
(S)-2-((1-cyclopropylethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627239
2-[(Cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136630000
2-Butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696218
(4S)-4-methyl-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]hexanamide
CID 140664434
2-(3-Cyclopropylpropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 161304462

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136671946) is 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CC2CCNC2)nc2c1COCC2.
What is the InChIKey of 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is WETUMRQCBGSDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12-9-7-17-4-2-10(9)14-11(15-12)5-8-1-3-13-6-8/h8,13H,1-7H2,(H,14,15,16).
What are the key properties of 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136671946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).