2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

C12H18F3N5O — CID 107226759

IUPAC2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESNc1nc(N2CCCN(CCO)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)9-8-10(18-11(16)17-9)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2,(H2,16,17,18)
InChIKeyGGAKNJWKUSWRHN-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107226759) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
PubChem CID107226759
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
SMILESNc1nc(N2CCCN(CCO)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O/c13-12(14,15)9-8-10(18-11(16)17-9)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2,(H2,16,17,18)
InChIKeyGGAKNJWKUSWRHN-UHFFFAOYSA-N
XLogP0.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-Methyl-2-propyl-4-pyrimidinyl)amino]ethanol
CID 6459535
1,1,1-Trifluoro-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-2-ol
CID 2738586
1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 119103479
2-Ethyl-6-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]pyrimidine-4-carbonitrile
CID 132327376
2,2'-(6-Methyl-2-propylpyrimidin-4-yl)iminodiethanol
CID 89614
4-N-ethyl-2-N-(3-methoxypropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883404
2-N-(3-methoxypropyl)-4-N-propan-2-yl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 13883406
1-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepane
CID 17935441
4-[4-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 18315309
2-t-Butyl-4-[4-(3-hydroxypropyl)piperazin-1-yl]-6-trifluoromethyl pyrimidine
CID 18408602
4-Morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 83398233
1-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 114562576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol (CID 107226759) is 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is Nc1nc(N2CCCN(CCO)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is GGAKNJWKUSWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O/c13-12(14,15)9-8-10(18-11(16)17-9)20-3-1-2-19(4-5-20)6-7-21/h8,21H,1-7H2,(H2,16,17,18).
What are the key properties of 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 305.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).