3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid

C25H29N5O5 — CID 68628144

IUPAC3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCNC(=O)O)c3)n2)cc1OC
InChIInChI=1S/C25H29N5O5/c1-34-21-8-7-17(15-22(21)35-2)9-13-27-24-28-14-10-20(30-24)18-5-3-6-19(16-18)23(31)26-11-4-12-29-25(32)33/h3,5-8,10,14-16,29H,4,9,11-13H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,30)
InChIKeyCBOIRYPDJUKGLE-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.20
Rot. Bonds12

About 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid

3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid (PubChem CID 68628144) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
PubChem CID68628144
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
SMILESCOc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCNC(=O)O)c3)n2)cc1OC
InChIInChI=1S/C25H29N5O5/c1-34-21-8-7-17(15-22(21)35-2)9-13-27-24-28-14-10-20(30-24)18-5-3-6-19(16-18)23(31)26-11-4-12-29-25(32)33/h3,5-8,10,14-16,29H,4,9,11-13H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,30)
InChIKeyCBOIRYPDJUKGLE-UHFFFAOYSA-N
XLogP3.20
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
1-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pentan-2-one
CID 58103238
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
CID 67493714
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 58103471
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-ethylbenzamide
CID 58103445
N-[2-(diethylamino)ethyl]-3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]benzamide
CID 58103339

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid?
The IUPAC name of 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid (CID 68628144) is 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid is COc1ccc(CCNc2nccc(-c3cccc(C(=O)NCCCNC(=O)O)c3)n2)cc1OC.
What is the InChIKey of 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid?
The InChIKey is CBOIRYPDJUKGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-34-21-8-7-17(15-22(21)35-2)9-13-27-24-28-14-10-20(30-24)18-5-3-6-19(16-18)23(31)26-11-4-12-29-25(32)33/h3,5-8,10,14-16,29H,4,9,11-13H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,30).
What are the key properties of 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid?
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid has a molecular weight of 479.54 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid is sourced from PubChem (CID 68628144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).