5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one

C12H19N3O3 — CID 116782621

IUPAC5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CN)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyVCYNCRJMHABNKC-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.27
Rot. Bonds4

About 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one

5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one (PubChem CID 116782621) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
PubChem CID116782621
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CN)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyVCYNCRJMHABNKC-UHFFFAOYSA-N
XLogP0.27
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 84121099
5-(methylaminomethyl)-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 84131866
5-(aminomethyl)-2-(2-methyloxolan-2-yl)-1H-pyrimidin-6-one
CID 104189929
5-(aminomethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 104189966
5-(aminomethyl)-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104612126
2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563471
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
5-(aminomethyl)-2-(1-ethoxycyclopentyl)-1H-pyrimidin-6-one
CID 113563477
2-(4-ethoxyoxan-4-yl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204905
5-(hydroxymethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114204919
5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114205214
2-(4-methoxyoxan-4-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206190

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one (CID 116782621) is 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CN)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is VCYNCRJMHABNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7,13H2,1H3,(H,14,15,16).
What are the key properties of 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116782621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).