2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C12H18N4O2 — CID 136982292

IUPAC2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2c1COCC2
InChIInChI=1S/C12H18N4O2/c17-12-9-8-18-6-1-10(9)14-11(15-12)7-16-4-2-13-3-5-16/h13H,1-8H2,(H,14,15,17)
InChIKeyPJNMGUDOUUHUPU-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.75
Rot. Bonds2

About 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136982292) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136982292
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2c1COCC2
InChIInChI=1S/C12H18N4O2/c17-12-9-8-18-6-1-10(9)14-11(15-12)7-16-4-2-13-3-5-16/h13H,1-8H2,(H,14,15,17)
InChIKeyPJNMGUDOUUHUPU-UHFFFAOYSA-N
XLogP-0.75
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-(1-piperazin-1-ylethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696507
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627274
2-(1-piperazin-1-ylbutyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696509
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 167858157
2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696249
ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602

Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136982292) is 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCNCC2)nc2c1COCC2.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PJNMGUDOUUHUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c17-12-9-8-18-6-1-10(9)14-11(15-12)7-16-4-2-13-3-5-16/h13H,1-8H2,(H,14,15,17).
What are the key properties of 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136982292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).