4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C18H27F6N5O4 — CID 155541279

IUPAC4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-17-13-16-7-5-12(18-13)19-9-4-6-15-8-10-19;2*3-2(4,5)1(6)7/h5,7,15H,4,6,8-11H2,1-3H3,(H,16,17,18);2*(H,6,7)
InChIKeyKDLDCZDZDXIBGD-UHFFFAOYSA-N
MW491.43 g/mol
LogP3.00
Rot. Bonds3

About 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155541279) has the molecular formula C18H27F6N5O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155541279
Molecular FormulaC18H27F6N5O4
Molecular Weight491.43 g/mol
Exact Mass491.20
IUPAC Name4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-17-13-16-7-5-12(18-13)19-9-4-6-15-8-10-19;2*3-2(4,5)1(6)7/h5,7,15H,4,6,8-11H2,1-3H3,(H,16,17,18);2*(H,6,7)
InChIKeyKDLDCZDZDXIBGD-UHFFFAOYSA-N
XLogP3.00
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155541279) is 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KDLDCZDZDXIBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)11-17-13-16-7-5-12(18-13)19-9-4-6-15-8-10-19;2*3-2(4,5)1(6)7/h5,7,15H,4,6,8-11H2,1-3H3,(H,16,17,18);2*(H,6,7).
What are the key properties of 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-N-(2,2-dimethylpropyl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155541279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).