5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

C8H11F3N4O2 — CID 137016443

IUPAC5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCOCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-17-2-1-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16)
InChIKeySOKVSNFMNJSHGB-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.34
Rot. Bonds5

About 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 137016443) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID137016443
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCOCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-17-2-1-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16)
InChIKeySOKVSNFMNJSHGB-UHFFFAOYSA-N
XLogP0.34
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737793
5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790778
5-amino-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790789
5-amino-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896830
4-[2-(2,2-difluoroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896833
4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896834
5-amino-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932119
5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136932130
5-iodo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956678
4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956681
5-amino-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976577

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 137016443) is 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is Nc1c(NCCOCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is SOKVSNFMNJSHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)3-17-2-1-13-6-5(12)7(16)15-4-14-6/h4H,1-3,12H2,(H2,13,14,15,16).
What are the key properties of 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 252.20 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137016443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).