4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one

C12H19N3O4 — CID 136981162

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)CC2(O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-15(7-12(17)3-5-19-6-4-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyZOTZGWCDMHVXIB-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.24
Rot. Bonds4

About 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one

4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136981162) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136981162
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)CC2(O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-15(7-12(17)3-5-19-6-4-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyZOTZGWCDMHVXIB-UHFFFAOYSA-N
XLogP-0.24
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136981162) is 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(C)CC2(O)CCOCC2)nc[nH]c1=O.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZOTZGWCDMHVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-15(7-12(17)3-5-19-6-4-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 269.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136981162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).