4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide

C25H29N5O3 — CID 69151958

IUPAC4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide
SMILESCCOc1cc(CN(c2ncc(-c3ccc(C(N)=O)cc3)cn2)C2CCNCC2)ccc1O
InChIInChI=1S/C25H29N5O3/c1-2-33-23-13-17(3-8-22(23)31)16-30(21-9-11-27-12-10-21)25-28-14-20(15-29-25)18-4-6-19(7-5-18)24(26)32/h3-8,13-15,21,27,31H,2,9-12,16H2,1H3,(H2,26,32)
InChIKeyKBEVBSRBOWQXJU-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.11
Rot. Bonds8

About 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide

4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide (PubChem CID 69151958) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide
PubChem CID69151958
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide
SMILESCCOc1cc(CN(c2ncc(-c3ccc(C(N)=O)cc3)cn2)C2CCNCC2)ccc1O
InChIInChI=1S/C25H29N5O3/c1-2-33-23-13-17(3-8-22(23)31)16-30(21-9-11-27-12-10-21)25-28-14-20(15-29-25)18-4-6-19(7-5-18)24(26)32/h3-8,13-15,21,27,31H,2,9-12,16H2,1H3,(H2,26,32)
InChIKeyKBEVBSRBOWQXJU-UHFFFAOYSA-N
XLogP3.11
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide (CID 69151958) is 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide is CCOc1cc(CN(c2ncc(-c3ccc(C(N)=O)cc3)cn2)C2CCNCC2)ccc1O.
What is the InChIKey of 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide?
The InChIKey is KBEVBSRBOWQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-33-23-13-17(3-8-22(23)31)16-30(21-9-11-27-12-10-21)25-28-14-20(15-29-25)18-4-6-19(7-5-18)24(26)32/h3-8,13-15,21,27,31H,2,9-12,16H2,1H3,(H2,26,32).
What are the key properties of 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide?
4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethoxy-4-hydroxyphenyl)methyl-piperidin-4-ylamino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 69151958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).