N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide

C29H37N5O5S — CID 170414521

IUPACN-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide
SMILESCNCC(Oc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C29H37N5O5S/c1-19-9-7-10-20(2)26(19)23-16-25(39-24(17-30-6)27(36)31-14-13-29(3,4)5)33-28(32-23)34-40(37,38)22-12-8-11-21(15-22)18-35/h7-12,15-16,18,24,30H,13-14,17H2,1-6H3,(H,31,36)(H,32,33,34)
InChIKeyRQIFOCHWAGWBEM-UHFFFAOYSA-N
MW567.71 g/mol
LogP3.89
Rot. Bonds12

About N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide

N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide (PubChem CID 170414521) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide
PubChem CID170414521
Molecular FormulaC29H37N5O5S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC NameN-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide
SMILESCNCC(Oc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)C(=O)NCCC(C)(C)C
InChIInChI=1S/C29H37N5O5S/c1-19-9-7-10-20(2)26(19)23-16-25(39-24(17-30-6)27(36)31-14-13-29(3,4)5)33-28(32-23)34-40(37,38)22-12-8-11-21(15-22)18-35/h7-12,15-16,18,24,30H,13-14,17H2,1-6H3,(H,31,36)(H,32,33,34)
InChIKeyRQIFOCHWAGWBEM-UHFFFAOYSA-N
XLogP3.89
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide (CID 170414521) is N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide is CNCC(Oc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)C(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide?
The InChIKey is RQIFOCHWAGWBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-19-9-7-10-20(2)26(19)23-16-25(39-24(17-30-6)27(36)31-14-13-29(3,4)5)33-28(32-23)34-40(37,38)22-12-8-11-21(15-22)18-35/h7-12,15-16,18,24,30H,13-14,17H2,1-6H3,(H,31,36)(H,32,33,34).
What are the key properties of N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide?
N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide has a molecular weight of 567.71 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide is sourced from PubChem (CID 170414521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).