[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone

C21H29N5O2 — CID 24794180

IUPAC[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)11-17-12-19(25-21(22)24-17)20(27)26-10-4-5-16(13-26)23-15-6-8-18(28-3)9-7-15/h6-9,12,14,16,23H,4-5,10-11,13H2,1-3H3,(H2,22,24,25)
InChIKeyJUHOBFAIVDGQKT-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.98
Rot. Bonds6

About [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone

[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone (PubChem CID 24794180) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone
PubChem CID24794180
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)11-17-12-19(25-21(22)24-17)20(27)26-10-4-5-16(13-26)23-15-6-8-18(28-3)9-7-15/h6-9,12,14,16,23H,4-5,10-11,13H2,1-3H3,(H2,22,24,25)
InChIKeyJUHOBFAIVDGQKT-UHFFFAOYSA-N
XLogP2.98
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone?
The IUPAC name of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone (CID 24794180) is [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone is COc1ccc(NC2CCCN(C(=O)c3cc(CC(C)C)nc(N)n3)C2)cc1.
What is the InChIKey of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone?
The InChIKey is JUHOBFAIVDGQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14(2)11-17-12-19(25-21(22)24-17)20(27)26-10-4-5-16(13-26)23-15-6-8-18(28-3)9-7-15/h6-9,12,14,16,23H,4-5,10-11,13H2,1-3H3,(H2,22,24,25).
What are the key properties of [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone?
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone has a molecular weight of 383.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[3-(4-methoxyanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 24794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).