4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine

C11H16F3N5 — CID 114563797

IUPAC4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C11H16F3N5/c1-18-3-2-4-19(6-5-18)9-7-8(11(12,13)14)16-10(15)17-9/h7H,2-6H2,1H3,(H2,15,16,17)
InChIKeyRLDJFHZZDXXHEM-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.22
Rot. Bonds1

About 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114563797) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114563797
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1
InChIInChI=1S/C11H16F3N5/c1-18-3-2-4-19(6-5-18)9-7-8(11(12,13)14)16-10(15)17-9/h7H,2-6H2,1H3,(H2,15,16,17)
InChIKeyRLDJFHZZDXXHEM-UHFFFAOYSA-N
XLogP1.22
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 114563797) is 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine is CN1CCCN(c2cc(C(F)(F)F)nc(N)n2)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RLDJFHZZDXXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-18-3-2-4-19(6-5-18)9-7-8(11(12,13)14)16-10(15)17-9/h7H,2-6H2,1H3,(H2,15,16,17).
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 275.28 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114563797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).