methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C17H26F3N5O4 — CID 166435680

IUPACmethyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCNc1cc(N2CCC(C(=O)OC)CC2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-3-4-7-17-12-10-13(19-15(16)18-12)20-8-5-11(6-9-20)14(21)22-2;3-2(4,5)1(6)7/h10-11H,3-9H2,1-2H3,(H3,16,17,18,19);(H,6,7)
InChIKeyTWMYESLOMKZWPN-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.29
Rot. Bonds6

About methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166435680) has the molecular formula C17H26F3N5O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166435680
Molecular FormulaC17H26F3N5O4
Molecular Weight421.42 g/mol
Exact Mass421.19
IUPAC Namemethyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCNc1cc(N2CCC(C(=O)OC)CC2)nc(N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.C2HF3O2/c1-3-4-7-17-12-10-13(19-15(16)18-12)20-8-5-11(6-9-20)14(21)22-2;3-2(4,5)1(6)7/h10-11H,3-9H2,1-2H3,(H3,16,17,18,19);(H,6,7)
InChIKeyTWMYESLOMKZWPN-UHFFFAOYSA-N
XLogP2.29
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 166435680) is methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCCCNc1cc(N2CCC(C(=O)OC)CC2)nc(N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is TWMYESLOMKZWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.C2HF3O2/c1-3-4-7-17-12-10-13(19-15(16)18-12)20-8-5-11(6-9-20)14(21)22-2;3-2(4,5)1(6)7/h10-11H,3-9H2,1-2H3,(H3,16,17,18,19);(H,6,7).
What are the key properties of methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-6-(butylamino)pyrimidin-4-yl]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166435680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).