4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine

C18H30F3N5 — CID 18315309

IUPAC4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)(C)c1nc(N2CCCN(CCCCN)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H30F3N5/c1-17(2,3)16-23-14(18(19,20)21)13-15(24-16)26-10-6-9-25(11-12-26)8-5-4-7-22/h13H,4-12,22H2,1-3H3
InChIKeyIZGTUBLPKONZMK-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.04
Rot. Bonds5

About 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine

4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 18315309) has the molecular formula C18H30F3N5 and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine
PubChem CID18315309
Molecular FormulaC18H30F3N5
Molecular Weight373.47 g/mol
Exact Mass373.25
IUPAC Name4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)(C)c1nc(N2CCCN(CCCCN)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H30F3N5/c1-17(2,3)16-23-14(18(19,20)21)13-15(24-16)26-10-6-9-25(11-12-26)8-5-4-7-22/h13H,4-12,22H2,1-3H3
InChIKeyIZGTUBLPKONZMK-UHFFFAOYSA-N
XLogP3.04
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-6-(piperazin-1-yl)pyrimidine
CID 4778269
3-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1,1-diethylurea
CID 44409731
4-Methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 3228743
4-methyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994945
1-Tert-butyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409890
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-neopentylurea
CID 44409891
4-(fluoromethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 118720435
4-(3-Aminoazetidin-1-yl)-6-methylpyrimidin-2-amine
CID 155533291
4-[3-(Ethylamino)azetidin-1-yl]-6-methylpyrimidin-2-amine
CID 155533940
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-methylpiperazine-1-carboxamide
CID 73669717
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-ethylpiperazine-1-carboxamide
CID 73669718
1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 2782067

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine (CID 18315309) is 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine is CC(C)(C)c1nc(N2CCCN(CCCCN)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is IZGTUBLPKONZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5/c1-17(2,3)16-23-14(18(19,20)21)13-15(24-16)26-10-6-9-25(11-12-26)8-5-4-7-22/h13H,4-12,22H2,1-3H3.
What are the key properties of 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine?
4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 373.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 18315309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).