N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide

C27H27N5O4 — CID 141482504

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC
InChIInChI=1S/C27H27N5O4/c1-18(36-22-10-13-28-25(16-22)32-27-29-11-5-12-30-27)20-6-4-7-21(15-20)26(33)31-17-19-8-9-23(34-2)24(14-19)35-3/h4-16,18H,17H2,1-3H3,(H,31,33)(H,28,29,30,32)
InChIKeyDCVDIUDYOUIQBI-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.70
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482504) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482504
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC
InChIInChI=1S/C27H27N5O4/c1-18(36-22-10-13-28-25(16-22)32-27-29-11-5-12-30-27)20-6-4-7-21(15-20)26(33)31-17-19-8-9-23(34-2)24(14-19)35-3/h4-16,18H,17H2,1-3H3,(H,31,33)(H,28,29,30,32)
InChIKeyDCVDIUDYOUIQBI-UHFFFAOYSA-N
XLogP4.70
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide (CID 141482504) is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide is COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4ncccn4)c3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is DCVDIUDYOUIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-18(36-22-10-13-28-25(16-22)32-27-29-11-5-12-30-27)20-6-4-7-21(15-20)26(33)31-17-19-8-9-23(34-2)24(14-19)35-3/h4-16,18H,17H2,1-3H3,(H,31,33)(H,28,29,30,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 485.54 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).