4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one

C9H13F2N3O2 — CID 136896828

IUPAC4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCOCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O2/c1-6-13-8(4-9(15)14-6)12-2-3-16-5-7(10)11/h4,7H,2-3,5H2,1H3,(H2,12,13,14,15)
InChIKeyXLNTXQSPHQQHAO-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.77
Rot. Bonds6

About 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one

4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136896828) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136896828
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCOCC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O2/c1-6-13-8(4-9(15)14-6)12-2-3-16-5-7(10)11/h4,7H,2-3,5H2,1H3,(H2,12,13,14,15)
InChIKeyXLNTXQSPHQQHAO-UHFFFAOYSA-N
XLogP0.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136737795
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737800
2-ethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737802
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737807
2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790775
2-methyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790776
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136790786
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136790787
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783
2-methyl-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819404
4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890393

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one (CID 136896828) is 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCCOCC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is XLNTXQSPHQQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6-13-8(4-9(15)14-6)12-2-3-16-5-7(10)11/h4,7H,2-3,5H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one?
4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 233.22 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136896828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).