4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one

C11H17N3O3 — CID 136956947

IUPAC4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-8-13-9(6-10(15)14-8)12-7-11(16)2-4-17-5-3-11/h6,16H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyFIRHLIASMSLFJY-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.03
Rot. Bonds3

About 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one

4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956947) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136956947
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-8-13-9(6-10(15)14-8)12-7-11(16)2-4-17-5-3-11/h6,16H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyFIRHLIASMSLFJY-UHFFFAOYSA-N
XLogP0.03
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136956947) is 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is FIRHLIASMSLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8-13-9(6-10(15)14-8)12-7-11(16)2-4-17-5-3-11/h6,16H,2-5,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 239.27 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).