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

C7H9F3N4O2 — CID 136790778

IUPAC5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESNc1c(NCC(O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)3(15)1-12-5-4(11)6(16)14-2-13-5/h2-3,15H,1,11H2,(H2,12,13,14,16)
InChIKeyCVJMOKWMWZROEA-UHFFFAOYSA-N
MW238.17 g/mol
LogP-0.31
Rot. Bonds3

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

5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790778) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790778
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESNc1c(NCC(O)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)3(15)1-12-5-4(11)6(16)14-2-13-5/h2-3,15H,1,11H2,(H2,12,13,14,16)
InChIKeyCVJMOKWMWZROEA-UHFFFAOYSA-N
XLogP-0.31
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737793
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
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-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975603
5-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 137016443
2,5-Diamino-6-((2-hydroxyethyl)amino)pyrimidin-4(1H)-one
CID 136271499

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790778) is 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is Nc1c(NCC(O)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is CVJMOKWMWZROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)3(15)1-12-5-4(11)6(16)14-2-13-5/h2-3,15H,1,11H2,(H2,12,13,14,16).
What are the key properties of 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 238.17 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).