methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate

C18H22BrN3O2 — CID 146423493

IUPACmethyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate
SMILESCCc1ncc(Nc2cc(C(CC)CC(=O)OC)ccc2Br)cn1
InChIInChI=1S/C18H22BrN3O2/c1-4-12(9-18(23)24-3)13-6-7-15(19)16(8-13)22-14-10-20-17(5-2)21-11-14/h6-8,10-12,22H,4-5,9H2,1-3H3
InChIKeyOIBQGWXVSOBQKH-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.60
Rot. Bonds7

About methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate

methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate (PubChem CID 146423493) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate
PubChem CID146423493
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Namemethyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate
SMILESCCc1ncc(Nc2cc(C(CC)CC(=O)OC)ccc2Br)cn1
InChIInChI=1S/C18H22BrN3O2/c1-4-12(9-18(23)24-3)13-6-7-15(19)16(8-13)22-14-10-20-17(5-2)21-11-14/h6-8,10-12,22H,4-5,9H2,1-3H3
InChIKeyOIBQGWXVSOBQKH-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422262
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423410
(3R)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423409
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
CID 122594316
3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422315
(3R)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1R)-1-(oxan-4-yl)propyl]phenyl]pentanoic acid
CID 146422379
methyl (3S)-3-(3-nitrosophenyl)pentanoate
CID 89202564
(3R)-3-[4-(4-cyano-3-methoxyphenyl)-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146423323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate (CID 146423493) is methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate is CCc1ncc(Nc2cc(C(CC)CC(=O)OC)ccc2Br)cn1.
What is the InChIKey of methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate?
The InChIKey is OIBQGWXVSOBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-4-12(9-18(23)24-3)13-6-7-15(19)16(8-13)22-14-10-20-17(5-2)21-11-14/h6-8,10-12,22H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate?
methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate has a molecular weight of 392.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoate is sourced from PubChem (CID 146423493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).