butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate

C24H24N4O4 — CID 146320867

IUPACbutyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)c(OC)c3)cn2)c1
InChIInChI=1S/C24H24N4O4/c1-4-5-10-32-23(29)17-8-9-21(30-2)20(11-17)28-24-26-14-19(15-27-24)16-6-7-18(13-25)22(12-16)31-3/h6-9,11-12,14-15H,4-5,10H2,1-3H3,(H,26,27,28)
InChIKeyXOMJLCOZVLHVSK-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.73
Rot. Bonds9

About butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate

butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate (PubChem CID 146320867) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namebutyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate
PubChem CID146320867
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namebutyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)c(OC)c3)cn2)c1
InChIInChI=1S/C24H24N4O4/c1-4-5-10-32-23(29)17-8-9-21(30-2)20(11-17)28-24-26-14-19(15-27-24)16-6-7-18(13-25)22(12-16)31-3/h6-9,11-12,14-15H,4-5,10H2,1-3H3,(H,26,27,28)
InChIKeyXOMJLCOZVLHVSK-UHFFFAOYSA-N
XLogP4.73
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate with MolForge

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Related Compounds

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
CID 146305522
4-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-3-methoxy-N-[2-(trifluoromethyl)cyclopropyl]benzamide
CID 155009093
3-[[5-[4-cyano-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 146305179
3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 146305181
4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 151946423
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 146304971
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
CID 166882329
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
4-[2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 158543452
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate?
The IUPAC name of butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate (CID 146320867) is butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate.
What is the SMILES notation for butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate?
The canonical SMILES for butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate is CCCCOC(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)c(OC)c3)cn2)c1.
What is the InChIKey of butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate?
The InChIKey is XOMJLCOZVLHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-4-5-10-32-23(29)17-8-9-21(30-2)20(11-17)28-24-26-14-19(15-27-24)16-6-7-18(13-25)22(12-16)31-3/h6-9,11-12,14-15H,4-5,10H2,1-3H3,(H,26,27,28).
What are the key properties of butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate?
butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate has a molecular weight of 432.48 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[5-(4-cyano-3-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxybenzoate is sourced from PubChem (CID 146320867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).