5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

C8H10F3N3O3 — CID 136790777

IUPAC5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O3/c1-17-5-6(13-3-14-7(5)16)12-2-4(15)8(9,10)11/h3-4,15H,2H2,1H3,(H2,12,13,14,16)
InChIKeyNLBNUTHHZLNBKV-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.11
Rot. Bonds4

About 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790777) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790777
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESCOc1c(NCC(O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O3/c1-17-5-6(13-3-14-7(5)16)12-2-4(15)8(9,10)11/h3-4,15H,2H2,1H3,(H2,12,13,14,16)
InChIKeyNLBNUTHHZLNBKV-UHFFFAOYSA-N
XLogP0.11
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786692
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
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
5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973716
5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975607

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790777) is 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is COc1c(NCC(O)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is NLBNUTHHZLNBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-17-5-6(13-3-14-7(5)16)12-2-4(15)8(9,10)11/h3-4,15H,2H2,1H3,(H2,12,13,14,16).
What are the key properties of 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 253.18 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).