N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

C11H13F4N3O3 — CID 136662120

IUPACN-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCc1nc(CNC(=O)COCC(F)(F)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H13F4N3O3/c1-6-17-7(2-8(19)18-6)3-16-9(20)4-21-5-11(14,15)10(12)13/h2,10H,3-5H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyLAOLFCPABPVQLA-UHFFFAOYSA-N
MW311.24 g/mol
LogP0.61
Rot. Bonds7

About N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (PubChem CID 136662120) has the molecular formula C11H13F4N3O3 and a molecular weight of 311.24 g/mol. Its IUPAC name is N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.

Molecular Properties

Compound NameN-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
PubChem CID136662120
Molecular FormulaC11H13F4N3O3
Molecular Weight311.24 g/mol
Exact Mass311.09
IUPAC NameN-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCc1nc(CNC(=O)COCC(F)(F)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H13F4N3O3/c1-6-17-7(2-8(19)18-6)3-16-9(20)4-21-5-11(14,15)10(12)13/h2,10H,3-5H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyLAOLFCPABPVQLA-UHFFFAOYSA-N
XLogP0.61
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842549
2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one
CID 136842550
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890491
4-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890492

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The IUPAC name of N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (CID 136662120) is N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.
What is the SMILES notation for N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The canonical SMILES for N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is Cc1nc(CNC(=O)COCC(F)(F)C(F)F)cc(=O)[nH]1.
What is the InChIKey of N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The InChIKey is LAOLFCPABPVQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O3/c1-6-17-7(2-8(19)18-6)3-16-9(20)4-21-5-11(14,15)10(12)13/h2,10H,3-5H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide has a molecular weight of 311.24 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is sourced from PubChem (CID 136662120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).