methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

C21H28N4O3 — CID 69152008

IUPACmethyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN(c2nccc(C(=O)OC)n2)C2CCNCC2)ccc1C
InChIInChI=1S/C21H28N4O3/c1-4-28-19-13-16(6-5-15(19)2)14-25(17-7-10-22-11-8-17)21-23-12-9-18(24-21)20(26)27-3/h5-6,9,12-13,17,22H,4,7-8,10-11,14H2,1-3H3
InChIKeyBSIKNBPMJYYKAJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (PubChem CID 69152008) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
PubChem CID69152008
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namemethyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCCOc1cc(CN(c2nccc(C(=O)OC)n2)C2CCNCC2)ccc1C
InChIInChI=1S/C21H28N4O3/c1-4-28-19-13-16(6-5-15(19)2)14-25(17-7-10-22-11-8-17)21-23-12-9-18(24-21)20(26)27-3/h5-6,9,12-13,17,22H,4,7-8,10-11,14H2,1-3H3
InChIKeyBSIKNBPMJYYKAJ-UHFFFAOYSA-N
XLogP2.73
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (CID 69152008) is methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is CCOc1cc(CN(c2nccc(C(=O)OC)n2)C2CCNCC2)ccc1C.
What is the InChIKey of methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The InChIKey is BSIKNBPMJYYKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-28-19-13-16(6-5-15(19)2)14-25(17-7-10-22-11-8-17)21-23-12-9-18(24-21)20(26)27-3/h5-6,9,12-13,17,22H,4,7-8,10-11,14H2,1-3H3.
What are the key properties of methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-4-methylphenyl)methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 69152008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).