4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C9H13F2N3O2 — CID 136842531

IUPAC4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c10-7(11)5-16-2-1-8-13-6(4-12)3-9(15)14-8/h3,7H,1-2,4-5,12H2,(H,13,14,15)
InChIKeyFAKMOQITVHEYEE-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.05
Rot. Bonds6

About 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842531) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842531
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C9H13F2N3O2/c10-7(11)5-16-2-1-8-13-6(4-12)3-9(15)14-8/h3,7H,1-2,4-5,12H2,(H,13,14,15)
InChIKeyFAKMOQITVHEYEE-UHFFFAOYSA-N
XLogP0.05
TPSA81.00 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 ≤ 50.05
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-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146592
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146593
2-(2-aminoethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135905323
6-(Aminomethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4(1H)-one
CID 135978328
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(1-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103119
2-(2-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103156
2-(3-aminopropyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103200

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842531) is 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is NCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is FAKMOQITVHEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c10-7(11)5-16-2-1-8-13-6(4-12)3-9(15)14-8/h3,7H,1-2,4-5,12H2,(H,13,14,15).
What are the key properties of 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 233.22 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).