3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C9H13F3N4O — CID 104918976

IUPAC3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1nc(N)cc(NCC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-2-7-15-6(13)3-8(16-7)14-4-5(17)9(10,11)12/h3,5,17H,2,4H2,1H3,(H3,13,14,15,16)
InChIKeyKLTFTSYQNHYRLE-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.96
Rot. Bonds4

About 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 104918976) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID104918976
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1nc(N)cc(NCC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-2-7-15-6(13)3-8(16-7)14-4-5(17)9(10,11)12/h3,5,17H,2,4H2,1H3,(H3,13,14,15,16)
InChIKeyKLTFTSYQNHYRLE-UHFFFAOYSA-N
XLogP0.96
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 104918976) is 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol is CCc1nc(N)cc(NCC(O)C(F)(F)F)n1.
What is the InChIKey of 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KLTFTSYQNHYRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-2-7-15-6(13)3-8(16-7)14-4-5(17)9(10,11)12/h3,5,17H,2,4H2,1H3,(H3,13,14,15,16).
What are the key properties of 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 250.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104918976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).