5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one

C8H12F2N4O2 — CID 136737793

IUPAC5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESNc1c(N(CCO)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C8H12F2N4O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3,11H2,(H,12,13,16)
InChIKeyOHUPMLNRDCJABS-UHFFFAOYSA-N
MW234.21 g/mol
LogP-0.58
Rot. Bonds5

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

5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136737793) has the molecular formula C8H12F2N4O2 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
PubChem CID136737793
Molecular FormulaC8H12F2N4O2
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESNc1c(N(CCO)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C8H12F2N4O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3,11H2,(H,12,13,16)
InChIKeyOHUPMLNRDCJABS-UHFFFAOYSA-N
XLogP-0.58
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737797
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737798
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737804
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
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-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849682
5-amino-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896830
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
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959228

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one (CID 136737793) is 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one is Nc1c(N(CCO)CC(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OHUPMLNRDCJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3,11H2,(H,12,13,16).
What are the key properties of 5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 234.21 g/mol, XLogP of -0.58, 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-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136737793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).