[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

C20H26N4O3 — CID 30852240

IUPAC[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC
InChIInChI=1S/C20H26N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-9-5-6-16(12-24)23-15-7-8-18(26-3)19(11-15)27-4/h7-8,10-11,16,23H,5-6,9,12H2,1-4H3/t16-/m1/s1
InChIKeyMGYPHISWARSGBW-MRXNPFEDSA-N
MW370.45 g/mol
LogP2.83
Rot. Bonds5

About [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone

[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (PubChem CID 30852240) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
PubChem CID30852240
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
SMILESCOc1ccc(N[C@@H]2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC
InChIInChI=1S/C20H26N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-9-5-6-16(12-24)23-15-7-8-18(26-3)19(11-15)27-4/h7-8,10-11,16,23H,5-6,9,12H2,1-4H3/t16-/m1/s1
InChIKeyMGYPHISWARSGBW-MRXNPFEDSA-N
XLogP2.83
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone (CID 30852240) is [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is COc1ccc(N[C@@H]2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC.
What is the InChIKey of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
The InChIKey is MGYPHISWARSGBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-9-5-6-16(12-24)23-15-7-8-18(26-3)19(11-15)27-4/h7-8,10-11,16,23H,5-6,9,12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone?
[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone is sourced from PubChem (CID 30852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).