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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Related Compounds

(R)-3-((2-(3-(2-ethoxyphenoxy)piperidin-1-yl)pyrimidine-5-carboxamido)methyl)benzoic acid
CID 118366267
4-[2-Amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-yl]benzamide
CID 44520782
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
CID 141482504
2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218726
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488784
4-(2-Amino-5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyridin-3-yl)benzamide
CID 46230090
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164619964
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide
CID 2807500
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-oxo-1,3-dihydroisoquinolin-2-yl]methyl]phenyl]ethyl]-2-pyrimidin-5-ylacetamide
CID 118940362
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
CID 168270353
(2E,4E)-5-(4-Hydroxy-3-methoxyphenyl)-2-phenyl-1-(4-(pyrimidin-2-yl)piperazin-1-yl)penta-2,4-dien-1-one
CID 168281208
(2E,4E)-2,5-bis(4-hydroxy-3-methoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
CID 168293180

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).