methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate

C15H22F3N5O2 — CID 78858521

IUPACmethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-21(2)12-9-11(15(16,17)18)19-14(20-12)23-6-4-5-22(7-8-23)10-13(24)25-3/h9H,4-8,10H2,1-3H3
InChIKeyXRZWHLRNVNQZSU-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.25
Rot. Bonds4

About methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate

methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate (PubChem CID 78858521) has the molecular formula C15H22F3N5O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate
PubChem CID78858521
Molecular FormulaC15H22F3N5O2
Molecular Weight361.37 g/mol
Exact Mass361.17
IUPAC Namemethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H22F3N5O2/c1-21(2)12-9-11(15(16,17)18)19-14(20-12)23-6-4-5-22(7-8-23)10-13(24)25-3/h9H,4-8,10H2,1-3H3
InChIKeyXRZWHLRNVNQZSU-UHFFFAOYSA-N
XLogP1.25
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate (CID 78858521) is methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate is COC(=O)CN1CCCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate?
The InChIKey is XRZWHLRNVNQZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O2/c1-21(2)12-9-11(15(16,17)18)19-14(20-12)23-6-4-5-22(7-8-23)10-13(24)25-3/h9H,4-8,10H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate?
methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate has a molecular weight of 361.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 78858521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).