4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C12H17F4N3O2 — CID 136890499

IUPAC4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H17F4N3O2/c1-2-3-17-5-8-4-10(20)19-9(18-8)6-21-7-12(15,16)11(13)14/h4,11,17H,2-3,5-7H2,1H3,(H,18,19,20)
InChIKeyOOCAGHAKNHZSQY-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.69
Rot. Bonds9

About 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890499) has the molecular formula C12H17F4N3O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890499
Molecular FormulaC12H17F4N3O2
Molecular Weight311.28 g/mol
Exact Mass311.13
IUPAC Name4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C12H17F4N3O2/c1-2-3-17-5-8-4-10(20)19-9(18-8)6-21-7-12(15,16)11(13)14/h4,11,17H,2-3,5-7H2,1H3,(H,18,19,20)
InChIKeyOOCAGHAKNHZSQY-UHFFFAOYSA-N
XLogP1.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[4-(3,3,3-trifluoropropyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844331
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
N-[(6-Hydroxy-2-methylpyrimidin-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 136662120
4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842531
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136842536
4-(ethylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842537
2-[2-(2,2-difluoroethoxy)ethyl]-4-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136842538
4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842539
2-[2-(2,2-difluoroethoxy)ethyl]-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136842540
4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842541
2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136842542

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890499) is 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is OOCAGHAKNHZSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O2/c1-2-3-17-5-8-4-10(20)19-9(18-8)6-21-7-12(15,16)11(13)14/h4,11,17H,2-3,5-7H2,1H3,(H,18,19,20).
What are the key properties of 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 311.28 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).