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

C11H17N3O4 — CID 137016578

IUPAC4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-17-8-9(13-7-14-10(8)15)12-6-11(16)2-4-18-5-3-11/h7,16H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyZCAHHWLYSQXDIB-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.27
Rot. Bonds4

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

4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 137016578) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID137016578
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCOCC2)nc[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-17-8-9(13-7-14-10(8)15)12-6-11(16)2-4-18-5-3-11/h7,16H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyZCAHHWLYSQXDIB-UHFFFAOYSA-N
XLogP-0.27
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-hydroxyoxolan-3-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136675564
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136675574
5-methoxy-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723599
4-[(2-hydroxy-2-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136819386
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864249
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864256
4-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136951265
4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136956949
4-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
CID 136972254
4-[(2-hydroxy-2-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976070
4-[(2-ethyl-2-hydroxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976075
4-[(1-hydroxycyclopentyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976080

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 137016578) is 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC2(O)CCOCC2)nc[nH]c1=O.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ZCAHHWLYSQXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-17-8-9(13-7-14-10(8)15)12-6-11(16)2-4-18-5-3-11/h7,16H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 255.27 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 137016578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).