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

C8H12F3N5O — CID 136932130

IUPAC5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESNCCN(CC(F)(F)F)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)3-16(2-1-12)6-5(13)7(17)15-4-14-6/h4H,1-3,12-13H2,(H,14,15,17)
InChIKeyXQNZBJNVJWSWGX-UHFFFAOYSA-N
MW251.21 g/mol
LogP-0.32
Rot. Bonds4

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

5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136932130) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136932130
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESNCCN(CC(F)(F)F)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)3-16(2-1-12)6-5(13)7(17)15-4-14-6/h4H,1-3,12-13H2,(H,14,15,17)
InChIKeyXQNZBJNVJWSWGX-UHFFFAOYSA-N
XLogP-0.32
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5,6,7,8-Tetrahydropteridin-4(1H)-one
CID 135755335
5-Amino-6-(ethylamino)-4(3h)-pyrimidinone
CID 135786481
Pyrimidine, 4,5-bisethylamino-6-hydroxy-
CID 135814991
Pyrimidine, 4-amino-5-diethylamino-6-hydroxy-
CID 171384005
Pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-
CID 171384170
N-[6,8-dioxo-7-(2,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
CID 156392440
N-[6,8-dioxo-7-(1,2,2-trifluoroethyl)-1,9-dihydropurin-2-yl]acetamide
CID 175363975
7-(3,3,3-Trifluoropropyl)-1,9-dihydropurine-6,8-dione
CID 175808724
7-(4,4,4-Trifluorobutyl)-1,9-dihydropurine-6,8-dione
CID 176101528
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114582754
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728228

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136932130) is 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is NCCN(CC(F)(F)F)c1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XQNZBJNVJWSWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c9-8(10,11)3-16(2-1-12)6-5(13)7(17)15-4-14-6/h4H,1-3,12-13H2,(H,14,15,17).
What are the key properties of 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136932130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).