5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

C9H12F3N3O2 — CID 136786692

IUPAC5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-5(3-9(10,11)12)15-7-6(17-2)8(16)14-4-13-7/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyRASLZIXRUJFYFC-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.53
Rot. Bonds4

About 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136786692) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136786692
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-5(3-9(10,11)12)15-7-6(17-2)8(16)14-4-13-7/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeyRASLZIXRUJFYFC-UHFFFAOYSA-N
XLogP1.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136728235
5-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736698
5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790777
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136790788
5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819405
5-methoxy-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842337
4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136849681
4-[2-(2,2-difluoroethoxy)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136896829
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136932117
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136932120
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136932126

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (CID 136786692) is 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is COc1c(NC(C)CC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is RASLZIXRUJFYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5(3-9(10,11)12)15-7-6(17-2)8(16)14-4-13-7/h4-5H,3H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136786692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).