4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one

C9H13F3N4O2 — CID 136728235

IUPAC4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCN)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F3N4O2/c1-18-6-7(14-5-15-8(6)17)16(3-2-13)4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,15,17)
InChIKeyKVBAVIGNPCAMTR-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.11
Rot. Bonds5

About 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136728235) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136728235
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCN)CC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F3N4O2/c1-18-6-7(14-5-15-8(6)17)16(3-2-13)4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,15,17)
InChIKeyKVBAVIGNPCAMTR-UHFFFAOYSA-N
XLogP0.11
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114585386
5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786692
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
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
5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136975766

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136728235) is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCN)CC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KVBAVIGNPCAMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-18-6-7(14-5-15-8(6)17)16(3-2-13)4-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 266.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136728235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).