tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

C17H26F3N5O2 — CID 78901362

IUPACtert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-8-6-7-24(9-10-25)14-21-12(17(18,19)20)11-13(22-14)23(4)5/h11H,6-10H2,1-5H3
InChIKeyNDBANEWLZCGPDP-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 78901362) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
PubChem CID78901362
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-8-6-7-24(9-10-25)14-21-12(17(18,19)20)11-13(22-14)23(4)5/h11H,6-10H2,1-5H3
InChIKeyNDBANEWLZCGPDP-UHFFFAOYSA-N
XLogP3.01
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (CID 78901362) is tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is CN(C)c1cc(C(F)(F)F)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is NDBANEWLZCGPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-16(2,3)27-15(26)25-8-6-7-24(9-10-25)14-21-12(17(18,19)20)11-13(22-14)23(4)5/h11H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 78901362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).