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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Related Compounds

Methyl 3-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-5-methoxybenzoate
CID 172092192
2-[[1-[2-(4-Fluorophenoxy)ethyl]piperidin-4-yl]methylamino]pyrimidine-4-carboxamide
CID 19794400
Methyl 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 130366530
4-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-2-amine
CID 72008903
3,5-dimethoxy-N-[2-(3-morpholin-4-ylpropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
CID 127031782
3,5-dimethoxy-N-[2-(3-methoxypropylamino)-6-pyridin-3-ylpyrimidin-4-yl]benzamide
CID 127032993
2-[3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
CID 15670104
2-[[1-[2-(5-Methyl-2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 44210720
Trimethoprim picolinate
CID 139059358
(2-Ethoxyphenyl)methyl 2-methylpyrimidine-4-carboxylate
CID 75416829
(10S,15S)-25-methoxy-13-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131896772
trans-4-ethyl-8-isopropoxy-21-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-3,4,18a,19,20,21,22,22a-octahydro-1H-6,10:12,16-dimethenopyrido[4,3-b][1,14,4,7]dioxadiazacycloicosine-2,5-dione
CID 131905288

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).