3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid

C25H36N4O3 — CID 122586945

IUPAC3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2N(CC)C2CCCCC2)cn1
InChIInChI=1S/C25H36N4O3/c1-4-18(15-24(30)31)19-12-13-23(29(5-2)21-10-8-7-9-11-21)22(14-19)28-20-16-26-25(27-17-20)32-6-3/h12-14,16-18,21,28H,4-11,15H2,1-3H3,(H,30,31)
InChIKeyICVJFJRAJAFCHJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.75
Rot. Bonds11

About 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid

3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 122586945) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
PubChem CID122586945
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2N(CC)C2CCCCC2)cn1
InChIInChI=1S/C25H36N4O3/c1-4-18(15-24(30)31)19-12-13-23(29(5-2)21-10-8-7-9-11-21)22(14-19)28-20-16-26-25(27-17-20)32-6-3/h12-14,16-18,21,28H,4-11,15H2,1-3H3,(H,30,31)
InChIKeyICVJFJRAJAFCHJ-UHFFFAOYSA-N
XLogP5.75
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[pentan-3-yl(propyl)amino]phenyl]pentanoic acid
CID 122594316
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
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
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
CID 122587755
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid
CID 122587695

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 122586945) is 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid is CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2N(CC)C2CCCCC2)cn1.
What is the InChIKey of 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
The InChIKey is ICVJFJRAJAFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-4-18(15-24(30)31)19-12-13-23(29(5-2)21-10-8-7-9-11-21)22(14-19)28-20-16-26-25(27-17-20)32-6-3/h12-14,16-18,21,28H,4-11,15H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid?
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 440.59 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).