5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C11H17F2N3O2 — CID 136948163

IUPAC5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCC(O)C(F)F)c(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-5(14-4-8(17)10(12)13)9-6(2)15-7(3)16-11(9)18/h5,8,10,14,17H,4H2,1-3H3,(H,15,16,18)
InChIKeyRXJDYSUIYOJCFX-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.66
Rot. Bonds5

About 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136948163) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136948163
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCC(O)C(F)F)c(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-5(14-4-8(17)10(12)13)9-6(2)15-7(3)16-11(9)18/h5,8,10,14,17H,4H2,1-3H3,(H,15,16,18)
InChIKeyRXJDYSUIYOJCFX-UHFFFAOYSA-N
XLogP0.66
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-5-[1-(3,3,3-trifluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136043593
2,4-dimethyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1H-pyrimidin-6-one
CID 136091214
2,4-dimethyl-5-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136148420
2,4-dimethyl-5-[1-(2,2,2-trifluoroethoxyamino)ethyl]-1H-pyrimidin-6-one
CID 136328433
4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
CID 136689244
2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
CID 136786637
2,4-dimethyl-5-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]-1H-pyrimidin-6-one
CID 136790760
2-cyclopropyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
CID 136790791
2-cyclopropyl-N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136790792
N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136797849
N-(3,3-difluoro-2-hydroxypropyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 136797850
2,4-dimethyl-5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136819380

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136948163) is 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NCC(O)C(F)F)c(=O)[nH]1.
What is the InChIKey of 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is RXJDYSUIYOJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-5(14-4-8(17)10(12)13)9-6(2)15-7(3)16-11(9)18/h5,8,10,14,17H,4H2,1-3H3,(H,15,16,18).
What are the key properties of 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136948163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).