methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate

C27H49N5O2 — CID 19142484

IUPACmethyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCC(C(=O)OC)CC2)c1N
InChIInChI=1S/C27H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-25-24(28)26(31-22-30-25)32-20-17-23(18-21-32)27(33)34-2/h22-23H,3-21,28H2,1-2H3,(H,29,30,31)
InChIKeyBWWPZGMIVNDPQG-UHFFFAOYSA-N
MW475.72 g/mol
LogP6.34
Rot. Bonds18

About methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19142484) has the molecular formula C27H49N5O2 and a molecular weight of 475.72 g/mol. Its IUPAC name is methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19142484
Molecular FormulaC27H49N5O2
Molecular Weight475.72 g/mol
Exact Mass475.39
IUPAC Namemethyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(N2CCC(C(=O)OC)CC2)c1N
InChIInChI=1S/C27H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-25-24(28)26(31-22-30-25)32-20-17-23(18-21-32)27(33)34-2/h22-23H,3-21,28H2,1-2H3,(H,29,30,31)
InChIKeyBWWPZGMIVNDPQG-UHFFFAOYSA-N
XLogP6.34
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19135716
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
methyl 1-[5-amino-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22543107
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
methyl 1-[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19146669
1-[5-amino-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138144
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
methyl 1-(6-amino-5-ethylpyrimidin-4-yl)piperidine-4-carboxylate
CID 141092846
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19142484) is methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate is CCCCCCCCCCCCCCCCNc1ncnc(N2CCC(C(=O)OC)CC2)c1N.
What is the InChIKey of methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is BWWPZGMIVNDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-25-24(28)26(31-22-30-25)32-20-17-23(18-21-32)27(33)34-2/h22-23H,3-21,28H2,1-2H3,(H,29,30,31).
What are the key properties of methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 475.72 g/mol, XLogP of 6.34, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-6-(hexadecylamino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19142484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).