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

C13H21N3O3 — CID 136981160

IUPAC2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(N(C)CC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-3-10-14-11(8-12(17)15-10)16(2)9-13(18)4-6-19-7-5-13/h8,18H,3-7,9H2,1-2H3,(H,14,15,17)
InChIKeyBERSAVGQXVFBPQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.31
Rot. Bonds4

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

2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (PubChem CID 136981160) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
PubChem CID136981160
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(N(C)CC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-3-10-14-11(8-12(17)15-10)16(2)9-13(18)4-6-19-7-5-13/h8,18H,3-7,9H2,1-2H3,(H,14,15,17)
InChIKeyBERSAVGQXVFBPQ-UHFFFAOYSA-N
XLogP0.31
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyoxan-4-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745105
2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675562
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136675573
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136675576
4-(3-methoxy-4-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136702379
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136749163
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
4-(3-hydroxy-4-methylpiperidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136749165
2-ethyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772448
4-[4-(1-hydroxyethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136772449
2-ethyl-4-[(3S)-3-hydroxypiperidin-1-yl]-1H-pyrimidin-6-one
CID 136811791
4-[(3S)-3-hydroxypiperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136811792

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one (CID 136981160) is 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is CCc1nc(N(C)CC2(O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
The InChIKey is BERSAVGQXVFBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-10-14-11(8-12(17)15-10)16(2)9-13(18)4-6-19-7-5-13/h8,18H,3-7,9H2,1-2H3,(H,14,15,17).
What are the key properties of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136981160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).