methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

C24H34N4O4 — CID 69152755

IUPACmethyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N(Cc2cc(OC(C)C)cc(OC(C)C)c2)C2CCNCC2)n1
InChIInChI=1S/C24H34N4O4/c1-16(2)31-20-12-18(13-21(14-20)32-17(3)4)15-28(19-6-9-25-10-7-19)24-26-11-8-22(27-24)23(29)30-5/h8,11-14,16-17,19,25H,6-7,9-10,15H2,1-5H3
InChIKeyQYPUXLHFLRYSFB-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.60
Rot. Bonds9

About methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate

methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (PubChem CID 69152755) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
PubChem CID69152755
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Namemethyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(N(Cc2cc(OC(C)C)cc(OC(C)C)c2)C2CCNCC2)n1
InChIInChI=1S/C24H34N4O4/c1-16(2)31-20-12-18(13-21(14-20)32-17(3)4)15-28(19-6-9-25-10-7-19)24-26-11-8-22(27-24)23(29)30-5/h8,11-14,16-17,19,25H,6-7,9-10,15H2,1-5H3
InChIKeyQYPUXLHFLRYSFB-UHFFFAOYSA-N
XLogP3.60
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate (CID 69152755) is methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is COC(=O)c1ccnc(N(Cc2cc(OC(C)C)cc(OC(C)C)c2)C2CCNCC2)n1.
What is the InChIKey of methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
The InChIKey is QYPUXLHFLRYSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16(2)31-20-12-18(13-21(14-20)32-17(3)4)15-28(19-6-9-25-10-7-19)24-26-11-8-22(27-24)23(29)30-5/h8,11-14,16-17,19,25H,6-7,9-10,15H2,1-5H3.
What are the key properties of methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate?
methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-di(propan-2-yloxy)phenyl]methyl-piperidin-4-ylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 69152755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).